benzyl 6-aminohexanoate hydrochloride

• ChemBase ID: 236086
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(=O)(OCc1ccccc1)CCCCCN.Cl
• Canonical SMILES: NCCCCCC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11,14H2;1H
• InChIKey: ASOOREZHFIOQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6-aminohexanoate hydrochloride
• IUPAC Traditional name: benzyl 6-aminohexanoate hydrochloride
• Synonyms: benzyl 6-aminohexanoate hydrochloride

Database IDs

• MDL Number: MFCD22196509
• PubChem SID: 164291996
• PubChem CID: 67401791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.88628525
• LogD (pH = 7.4): -0.46650493
• Log P: 2.137703
• Molar Refractivity: 64.0415 cm^3
• Polarizability: 25.508543 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%