6-amino-6-phenylhexanoic acid hydrochloride

• ChemBase ID: 269539
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(O)CCCCC(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)CCCCC(=O)O.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9,13H2,(H,14,15);1H
• InChIKey: TZLHGCHKSJJHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-6-phenylhexanoic acid hydrochloride
• IUPAC Traditional name: 6-amino-6-phenylhexanoic acid hydrochloride
• Synonyms: 6-amino-6-phenylhexanoic acid hydrochloride

Database IDs

• MDL Number: MFCD17480356
• PubChem SID: 164325449
• PubChem CID: 50988648

CALCULATED PROPERTIES

• Acid pKa: 4.4834003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2434999
• LogD (pH = 7.4): -0.2127967
• Log P: -0.21239395
• Molar Refractivity: 58.9426 cm^3
• Polarizability: 23.40948 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.697

Product Information

• Purity: 95%