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Cas Database

Name	1H-Pyrrolo[2,3-d]pyrimidine	EINECS	N/A
CAS No.	271-70-5	Density	1.348 g/cm³
PSA	41.57000	LogP	0.95790
Solubility	N/A	Melting Point	133 °C
Formula	C₆H₅N₃	Boiling Point	288.3 °C at 760 mmHg
Molecular Weight	119.126	Flash Point	141.8 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	22
Molecular Structure		Hazard Symbols	Xn
Synonyms	1H-Pyrrolo[2,3-d]pyrimidine(8CI,9CI);3H-Pyrrolo[2,3-d]pyrimidine;7-Deazapurine;NSC 94210;7H-Pyrrolo[2,3-d]pyrimidine;	Article Data	13

1H-Pyrrolo[2,3-d]pyrimidine Synthetic route

: 3680-69-1
4-chloro-1H-pyrrolo[2,3-d]pyrimidine

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

Conditions

Conditions	Yield
With hydrogen; palladium 10% on activated carbon In methanol under 760.051 Torr; for 16h;	98%
With ammonium formate; 20% Pd(OH)2 on carbon In methanol for 2h; Heating / reflux;	97%
With hydrogen; palladium on activated charcoal	84%
With ammonium hydroxide; hydrogen; palladium on activated charcoal In ethanol at 20℃; for 6h;	83.7%
With hydrogen; palladium 10% on activated carbon In methanol at 20℃;

: (Z)-4-acetylamino-5-(2-ethoxyethenyl)pyrimidine

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

Conditions

Conditions	Yield
With hydrogenchloride In methanol for 0.5h; Heating;	71%

: 1421-27-8
3,7-Dihydro-4H-pyrrolo<2,3-d>pyrimidin-4-thion

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

Conditions

Conditions	Yield
nickel In ammonium hydroxide for 0.5h; Heating;	69%

: 530-91-6
1,2,3,4-tetrahydronaphthalen-2 ol

: 3680-69-1
4-chloro-1H-pyrrolo[2,3-d]pyrimidine

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

Conditions

Conditions	Yield
With potassium hydroxide In aqueous potassium hydroxide	65%

: 57071-25-7
1,2,3,4-tetrahydro-naphthalene-2-thiol

: 3680-69-1
4-chloro-1H-pyrrolo[2,3-d]pyrimidine

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

Conditions

Conditions	Yield
In methanol; methanolic potassium hydroxide	65%

: 52133-67-2
ethyl 2-cyano-4,4-diethoxybutyrate

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 64 percent / NaOEt 2: 92 percent / aq. HCl 3: 81 percent / H2 / Raney Ni 4: 66 percent / POCl3 5: 84 percent / H2 / Pd/C View Scheme

: 3680-71-5
7-deazahypoxanthine

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 66 percent / POCl3 2: 84 percent / H2 / Pd/C View Scheme
Multi-step reaction with 2 steps 1: 80 percent / P4S10 / pyridine / 3 h / Heating 2: 69 percent / finely divided nickel / aq. NH3 / 0.5 h / Heating View Scheme

: 7400-05-7
6-amino-5-(2,2-diethoxyethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 92 percent / aq. HCl 2: 81 percent / H2 / Raney Ni 3: 66 percent / POCl3 4: 84 percent / H2 / Pd/C View Scheme

: 67831-84-9
2-thioxo-1,2,3,7-tetrahydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 81 percent / H2 / Raney Ni 2: 66 percent / POCl3 3: 84 percent / H2 / Pd/C View Scheme

: 271-70-5
7H-pyrrolo[2,3-d]pyrimidine

: 5-Iodopyrrolo<2,3-d>pyrimidine

Conditions

Conditions	Yield
With N-iodo-succinimide In acetonitrile at 20℃; for 2h;	95%
With N-iodo-succinimide In acetonitrile for 2h;	94%
With N-iodo-succinimide In acetonitrile for 3h;	85%
With potassium hydroxide; iodine In N,N-dimethyl-formamide for 2h; Ambient temperature;	70%
With potassium hydroxide; iodine In N,N-dimethyl-formamide at 20℃; for 1h;

1H-Pyrrolo[2,3-d]pyrimidine Specification

The cas register number of 1H-Pyrrolo[2,3-d]pyrimidine is 271-70-5. It also can be called as 3H-Pyrrolo[2,3-d]pyrimidine and the IUPAC Name about this chemical is 7H-pyrrolo[2,3-d]pyrimidine. It belongs to the Pyrimidine.

Physical properties about 1H-Pyrrolo[2,3-d]pyrimidine are: (1)ACD/LogP: -0.42; (2)ACD/LogD (pH 5.5): -0.43; (3)ACD/LogD (pH 7.4): -0.42; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13.82; (7)ACD/KOC (pH 7.4): 14.09; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Polar Surface Area: 30.71Å²; (11)Index of Refraction: 1.715; (12)Molar Refractivity: 34.71 cm³; (13)Molar Volume: 88.3 cm³; (14)Polarizability: 13.76x10^-24cm³; (15)Surface Tension: 73.9 dyne/cm; (16)Enthalpy of Vaporization: 50.64 kJ/mol; (17)Boiling Point: 288.3 °C at 760 mmHg; (18)Vapour Pressure: 0.00409 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1cc2c(nc1)ncc2
(2)InChI: InChI=1/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)
(3)InChIKey: JJTNLWSCFYERCK-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)
(5)Std. InChIKey: JJTNLWSCFYERCK-UHFFFAOYSA-N

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