methyl 2-(aminomethyl)benzoate hydrochloride

• ChemBase ID: 14999
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: NCc1c(cccc1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1ccccc1CN.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-12-9(11)8-5-3-2-4-7(8)6-10;/h2-5H,6,10H2,1H3;1H
• InChIKey: RMCMHUFPMHONOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(aminomethyl)benzoate hydrochloride
• IUPAC Traditional name: methyl 2-(aminomethyl)benzoate hydrochloride
• Synonyms: 2-Carbomethoxybenzylamine hydrochloride; 2-Carbomethoxybenzylamine hydrochloride, tech

Database IDs

• CAS Number: 849020-92-4
• MDL Number: MFCD06245496
• PubChem SID: 160978306
• PubChem CID: 2760943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8316063
• LogD (pH = 7.4): -0.6090335
• Log P: 1.1024913
• Molar Refractivity: 46.5567 cm^3
• Polarizability: 18.108547 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C; 170-172°C(dec)

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 90%