Methyl 3-(aminomethyl)benzoate hydrochloride

C₉H₁₂ClNO₂CAS 17841-68-8201.65 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₉H₁₂ClNO₂
Molar mass: 201.65 g/mol
Exact mass: 201.0557 Da
logP: 1.35Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled14.3% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

17841-68-8

SMILES

COC(=O)C1=CC=CC(=C1)CN.Cl

InChIKey

UOWRPTFJISFGPI-UHFFFAOYSA-N

InChI

InChI=1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-5H,6,10H2,1H3;1H

Weigh it out

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

Work with Methyl 3-(aminomethyl)benzoate hydrochloride

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

Methyl 3-(bromomethyl)benzoate1129-28-863 % similar Methyl 4-(aminomethyl)benzoate18469-52-861 % similar Dimethyl isophthalate1459-93-460 % similar 3-(Aminomethyl)benzoic acid hydrochloride876-03-959 % similar Prl-8-5351352-87-557 % similar Methyl 3-aminobenzoate4518-10-955 % similar m-Chlorobenzoic acid methyl ester2905-65-953 % similar Methyl m-fluorobenzoate455-68-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

H-Phg-ome hcl15028-39-4 3,4-Methylenedioxy-β-phenylethylamine hydrochloride1653-64-1 D-Phenylglycine methyl ester hydrochloride19883-41-1 Benzocaine hydrochloride23239-88-5 Glycine benzyl ester monohydrochloride2462-31-9 2-Amino-4'-methoxyacetophenone hydrochloride3883-94-1 Methyl 4-(aminomethyl)benzoate hydrochloride6232-11-7 N-Benzylglycine hydrochloride7689-50-1

Elsewhere

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