methyl 3-(1-aminoethyl)benzoate hydrochloride

• ChemBase ID: 799210
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: Cl.c1(C(=O)OC)cc(ccc1)C(C)N
• Canonical SMILES: COC(=O)c1cccc(c1)C(N)C.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7(11)8-4-3-5-9(6-8)10(12)13-2;/h3-7H,11H2,1-2H3;1H
• InChIKey: PMFQSOTUHJSZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-aminoethyl)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-(1-aminoethyl)benzoate hydrochloride
• Synonyms: methyl 3-(1-aminoethyl)benzoate hydrochloride

Database IDs

• CAS Number: 1263378-68-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4675695
• LogD (pH = 7.4): -0.5184165
• Log P: 1.5190662
• Molar Refractivity: 50.9755 cm^3
• Polarizability: 19.949535 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%