2-(2-aminoethyl)benzoic acid hydrochloride

• ChemBase ID: 239302
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(=O)(c1c(CCN)cccc1)O.Cl
• Canonical SMILES: NCCc1ccccc1C(=O)O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c10-6-5-7-3-1-2-4-8(7)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
• InChIKey: AENKFPBBHKVUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102879-42-5
• MDL Number: MFCD09701432
• PubChem SID: 164295212
• PubChem CID: 45074553

CALCULATED PROPERTIES

• Acid pKa: 3.7621908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.223772
• LogD (pH = 7.4): -1.2190465
• Log P: -1.2181258
• Molar Refractivity: 46.5426 cm^3
• Polarizability: 17.782999 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.994

Product Information

• Purity: 95%; 95+%