Name: Glycine,N-[2-(1H-indol-3-yl)acetyl]-
SKU: 13113-08-1

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Basic Information

Molecular Structure:
CAS No.:	13113-08-1
Name:	Glycine,N-[2-(1H-indol-3-yl)acetyl]-
Article Data:	7

Formula:	C₁₂H₁₂N₂O₃
Molecular Weight:	232.239
Synonyms:	Glycine,N-(1H-indol-3-ylacetyl)- (9CI);Indole-3-acetylglycine;N-(3-Indolylacetyl)glycine;Glycine, N-(indol-3-ylacetyl)- (6CI,7CI,8CI);
Density:	1.38 g/cm³
Melting Point:	86-87 °C
Boiling Point:	618.672 °C at 760 mmHg
Flash Point:	327.961 °C
PSA:	82.19000
LogP:	1.30210

Synthetic route

: 25365-79-1
methyl [(1H-indol-3-ylacetyl)amino]acetate

: 13113-08-1
2-(2-(1H-indol-3-yl)acetamido)acetic acid

Conditions

Conditions	Yield
With sodium hydroxide In methanol at 20℃; for 1.5h;	99%

: 1080025-88-2
1-(1H-benzotriazol-1-yl)-2-(1H-indol-3-yl)ethanone

: 56-40-6
glycine

: 13113-08-1
2-(2-(1H-indol-3-yl)acetamido)acetic acid

Conditions

Conditions	Yield
Stage #1: 1-(1H-benzotriazol-1-yl)-2-(1H-indol-3-yl)ethanone; glycine With triethylamine In water; acetonitrile at 20℃; for 1h; Stage #2: With hydrogenchloride In water; acetonitrile	40%

: 50720-05-3
indolyl acetyl chloride

: 56-40-6
glycine

: 13113-08-1
2-(2-(1H-indol-3-yl)acetamido)acetic acid

Conditions

Conditions	Yield
With sodium hydroxide; diethyl ether

: 87-51-4
indole-3-acetic acid

: 541-41-3
chloroformic acid ethyl ester

: 121-44-8
triethylamine

: 13113-08-1
2-(2-(1H-indol-3-yl)acetamido)acetic acid

Conditions

Conditions	Yield
With tetrahydrofuran anschliessendes Behandeln mit Glycin in wss. NaOH;

...Expand

: 5448-47-5
1H-indol-3-acetohydrazide

: 13113-08-1
2-(2-(1H-indol-3-yl)acetamido)acetic acid

Conditions

Conditions	Yield
With hydrogenchloride; diethyl ether; sodium nitrite Behandeln des Reaktionsprodukts mit Glycin, wss. NaOH und wss. Na2CO3;

: 1912-33-0
Indole-3-acetic acid methyl ester

: 13113-08-1
2-(2-(1H-indol-3-yl)acetamido)acetic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: ethanol; N2H4+H2O 2: diethyl ether; aqueous HCl; NaNO2 / Behandeln des Reaktionsprodukts mit Glycin, wss. NaOH und wss. Na2CO3 View Scheme

: 87-51-4
indole-3-acetic acid

: 13113-08-1
2-(2-(1H-indol-3-yl)acetamido)acetic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; benzotriazol-1-ol / dichloromethane / 0 - 20 °C 2: sodium hydroxide / methanol / 1.5 h / 20 °C View Scheme

Raw Materials

541-41-3

56-40-6

5448-47-5

121-44-8

87-51-4

1912-33-0

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Specification

The Glycine,N-[2-(1H-indol-3-yl)acetyl]-, with the CAS registry number 13113-08-1, is also known as N-(1H-Indol-3-ylacetyl)glycine. This chemical's molecular formula is C₁₂H₁₂N₂O₃ and molecular weight is 232.24. What's more, its IUPAC name is called 2-[[2-(1H-Indol-3-yl)acetyl]amino]acetic acid.

Physical properties about Glycine,N-[2-(1H-indol-3-yl)acetyl]- are: (1)ACD/LogP: 0.101; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.13; (4)ACD/LogD (pH 7.4): -3.50; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 82.19 Å²; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 62.533 cm³; (15)Molar Volume: 168.264 cm³; (16)Polarizability: 24.79×10^-24 cm³; (17)Surface Tension: 67.16 dyne/cm; (18)Density: 1.38 g/cm³; (19)Flash Point: 327.961 °C; (20)Enthalpy of Vaporization: 96.425 kJ/mol; (21)Boiling Point: 618.672 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CNC(=O)Cc2c1ccccc1nc2
(2) InChI: InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)
(3) InChIKey: YDXXLJMIHMIOIF-UHFFFAOYSA-N