Boc-3-aminobenzoic acid

C₁₂H₁₅NO₄CAS 111331-82-9237.25 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₁₅NO₄
Molar mass: 237.25 g/mol
Exact mass: 237.1001 Da
logP: 2.73Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

111331-82-9

SMILES

CC(C)(C)OC(=O)NC1=CC=CC(=C1)C(=O)O

InChIKey

SAPAUOFSCLCQJB-UHFFFAOYSA-N

InChI

InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

3-(((tert-Butoxy)carbonyl)amino)benzoic acid

Work with Boc-3-aminobenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Boc-4-abz-oh66493-39-871 % similar Boc-3-aminomethylbenzoic acid117445-22-464 % similar N-Boc-M-phenylenediamine68621-88-561 % similar (3-Boc-aminophenyl)boronic acid380430-68-261 % similar t-Butyl carbanilate3422-01-360 % similar 3-(Aminomethyl)-1-N-boc-aniline205318-52-157 % similar Boc-2-abz-oh68790-38-557 % similar 3-Hydrazinobenzoic acid38235-71-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid103733-66-0 L-Glutamic acid alpha-benzyl ester13030-09-6 Z-Aib-oh15030-72-5 N-(2,4-Dimethoxyphenyl)-3-oxobutanamide16715-79-0 γ-Benzyl L-glutamate1676-73-9 Z-N-Me-ala-OH21691-41-8 5-(Phenylmethyl) hydrogen D-glutamate2578-33-8 Z-Ala-ome28819-05-8

Elsewhere

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