Name: BOC-2-ABZ-OH
SKU: 68790-38-5

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Basic Information

Molecular Structure:
CAS No.:	68790-38-5
Name:	BOC-2-ABZ-OH
Article Data:	34

Formula:	C₁₂H₁₅NO₄
Molecular Weight:	237.255
Synonyms:	2-t-Butoxycarbonylaminobenzoicacid;2-tert-Butoxycarbonylaminobenzoic acid;N-Boc-2-aminobenzoic acid;N-tert-Butoxycarbonylanthranilic acid;
Density:	1.242 g/cm³
Melting Point:	153-156 ºC
Boiling Point:	328.6 °C at 760 mmHg
Flash Point:	152.5 °C
Safety:	22-24/25
PSA:	75.63000
LogP:	2.80480

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Specification

The Benzoicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, with the CAS registry number 68790-38-5, is also known as N-tert-Butoxycarbonylanthranilic acid. It belongs to the product category of Amino Acids. This chemical's molecular formula is C₁₂H₁₅NO₄ and formula weight is 237.25. What's more, its IUPAC name is 2-[(tert-butoxycarbonyl)amino]benzoato. You must not breathe its dust. When using this chemical, you should avoid contact with skin and eyes.

Physical properties of Benzoicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]- are: (1)ACD/LogP: 3.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 8.12; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 49.78; (8)ACD/KOC (pH 7.4): 2.56; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 63.06 cm³; (15)Molar Volume: 190.9 cm³; (16)Surface Tension: 49.7 dyne/cm; (17)Density: 1.242 g/cm³; (18)Flash Point: 152.5 °C; (19)Enthalpy of Vaporization: 60.27 kJ/mol; (20)Boiling Point: 328.6 °C at 760 mmHg; (21)Vapour Pressure: 7.58E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-hydrazino-benzoic acid, di-tert-butyl dicarbonate at the temperature of 20°C. This reaction will need reagent polymethylhydrosiloxane and solvent ethanol with the catalyst 10% Pd/C. The reaction time is 4 hours. The yield is about 78%.

Uses of Benzoicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-: it can be used to produce 2-tert-butoxycarbonylamino-benzoic acid 2,2,2-trichloro-ethyl ester at the ambient temperature. It will need reagent DCC, DMAP and solvent CH₂Cl₂, CCl₄, tetrahydrofuran. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(O1)CCl.C1=CN=CN1
(2)InChI: InChI=1S/C3H5ClO.C3H4N2/c4-1-3-2-5-3;1-2-5-3-4-1/h3H,1-2H2;1-3H,(H,4,5)
(3)InChIKey: SDKQKTMVNUGBPR-UHFFFAOYSA-N