3-(2-aminoethyl)benzoic acid hydrochloride

• ChemBase ID: 260103
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(c1cc(ccc1)CCN)O.Cl
• Canonical SMILES: NCCc1cccc(c1)C(=O)O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c10-5-4-7-2-1-3-8(6-7)9(11)12;/h1-3,6H,4-5,10H2,(H,11,12);1H
• InChIKey: IVPKEHSGGPIZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)benzoic acid hydrochloride
• Synonyms: 3-(2-aminoethyl)benzoic acid hydrochloride

Database IDs

• CAS Number: 66658-60-4
• MDL Number: MFCD12197118
• PubChem SID: 164316013
• PubChem CID: 45791498

CALCULATED PROPERTIES

• Acid pKa: 4.0165505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2288233
• LogD (pH = 7.4): -1.2189894
• Log P: -1.2182144
• Molar Refractivity: 46.5426 cm^3
• Polarizability: 17.78184 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): -1.094

Product Information

• Purity: 95%; 95+%