methyl 4-(2-aminoethyl)benzoate hydrochloride

• ChemBase ID: 256357
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(c1ccc(cc1)CCN)OC.Cl
• Canonical SMILES: NCCc1ccc(cc1)C(=O)OC.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-13-10(12)9-4-2-8(3-5-9)6-7-11;/h2-5H,6-7,11H2,1H3;1H
• InChIKey: HYBVWCPWTPZFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-aminoethyl)benzoate hydrochloride
• IUPAC Traditional name: methyl 4-(2-aminoethyl)benzoate hydrochloride
• Synonyms: methyl 4-(2-aminoethyl)benzoate hydrochloride

Database IDs

• CAS Number: 56161-89-8
• MDL Number: MFCD08059241
• PubChem SID: 164312267
• PubChem CID: 13078671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.614801
• LogD (pH = 7.4): -0.85642296
• Log P: 1.3911524
• Molar Refractivity: 51.3117 cm^3
• Polarizability: 19.875704 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%; 95+%