methyl 2-[2-(aminomethyl)phenyl]acetate hydrochloride

• ChemBase ID: 804407
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: Cl.O(C(=O)Cc1c(cccc1)CN)C
• Canonical SMILES: COC(=O)Cc1ccccc1CN.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-13-10(12)6-8-4-2-3-5-9(8)7-11;/h2-5H,6-7,11H2,1H3;1H
• InChIKey: USTQHZSUPSVRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(aminomethyl)phenyl]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[2-(aminomethyl)phenyl]acetate hydrochloride
• Synonyms: METHYL 2-(2-(AMINOMETHYL)PHENYL)ACETATE HYDROCHLORIDE

Database IDs

• CAS Number: 208124-61-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0997663
• LogD (pH = 7.4): -1.1191701
• Log P: 0.8826566
• Molar Refractivity: 50.6081 cm^3
• Polarizability: 19.976494 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%