Boc-4-abz-oh

C₁₂H₁₅NO₄CAS 66493-39-8237.25 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 swallowed28.6% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

66493-39-8

SMILES

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

InChIKey

ZJDBQMWMDZEONW-UHFFFAOYSA-N

InChI

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

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Work with Boc-4-abz-oh

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-Hydroxyphenyl)carbamic acid tert-butyl ester54840-15-266 % similar 4-[(tert-Butoxycarbonylamino)methyl]benzoic acid33233-67-964 % similar t-Butyl carbanilate3422-01-362 % similar tert-Butyl N-(4-bromophenyl)-carbamate131818-17-262 % similar tert-Butyl (4-aminophenyl)carbamate71026-66-962 % similar (4-Boc-aminophenyl)boronic acid380430-49-961 % similar 4-(Boc-amino)pyridine98400-69-259 % similar Boc-2-abz-oh68790-38-558 % 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 Boc-3-aminobenzoic acid111331-82-9 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

Elsewhere

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