Boc-3-aminomethylbenzoic acid

C₁₃H₁₇NO₄CAS 117445-22-4251.28 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₃H₁₇NO₄
Molar mass: 251.28 g/mol
Exact mass: 251.1158 Da
logP: 2.41Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

117445-22-4

SMILES

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)C(=O)O

InChIKey

MQNHKLMHRZYTBZ-UHFFFAOYSA-N

InChI

InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-5-4-6-10(7-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)

Weigh it out

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

Names and synonyms

1 names

3-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid

Work with Boc-3-aminomethylbenzoic 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

4-[(tert-Butoxycarbonylamino)methyl]benzoic acid33233-67-973 % similar tert-Butyl N-((3-(aminomethyl)phenyl)methyl)carbamate108467-99-864 % similar Boc-3-aminobenzoic acid111331-82-964 % similar tert-Butyl 3-aminobenzylcarbamate147291-66-564 % similar Fmoc-3-aminomethylbenzoic acid155369-11-257 % similar 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-452 % similar Boc-4-abz-oh66493-39-852 % similar tert-Butyl N-[(4-aminophenyl)methyl]carbamate94838-55-852 % similar

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

Same formula

5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester105151-39-1 Benzyloxycarbonyl-L-valine1149-26-4 Dipropyl isocinchomeronate136-45-8 Cbz-D-valine1685-33-2 N-((Phenylmethoxy)carbonyl)norvaline21691-43-0 (S)-2-(((Benzyloxy)carbonyl)amino)pentanoic acid21691-44-1 5-(Carbobenzoxyamino)valeric acid23135-50-4 Alibendol26750-81-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook