methyl 3-(2-aminoethyl)benzoate hydrochloride

• ChemBase ID: 245930
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(c1cc(ccc1)CCN)OC.Cl
• Canonical SMILES: NCCc1cccc(c1)C(=O)OC.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-13-10(12)9-4-2-3-8(7-9)5-6-11;/h2-4,7H,5-6,11H2,1H3;1H
• InChIKey: BGAZMFTXUBRZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-aminoethyl)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-(2-aminoethyl)benzoate hydrochloride
• Synonyms: methyl 3-(2-aminoethyl)benzoate hydrochloride

Database IDs

• MDL Number: MFCD20257275
• PubChem SID: 164301840
• PubChem CID: 69048308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6159271
• LogD (pH = 7.4): -0.87214434
• Log P: 1.3911524
• Molar Refractivity: 51.3117 cm^3
• Polarizability: 19.875618 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%