methyl 3-(aminomethyl)benzoate hydrochloride

• ChemBase ID: 12216
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1cc(cc(c1)C(=O)OC)CN.Cl
• Canonical SMILES: COC(=O)c1cccc(c1)CN.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-5H,6,10H2,1H3;1H
• InChIKey: UOWRPTFJISFGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(aminomethyl)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-(aminomethyl)benzoate hydrochloride
• Synonyms: Methyl 3-(aminomethyl)benzoate hydrochloride; 3-Aminomethylbenzoic acid methyl ester hydrochloride

Database IDs

• CAS Number: 17841-68-8
• MDL Number: MFCD04039173
• PubChem SID: 160975523
• PubChem CID: 2794825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8540184
• LogD (pH = 7.4): -0.7234954
• Log P: 1.1024913
• Molar Refractivity: 46.5567 cm^3
• Polarizability: 18.108229 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140°C(dec); 170-181°C; 177 - 179°C
• Hydrophobicity(logP): 1.063

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%