3-(azepan-1-yl)propanoic acid hydrochloride

• ChemBase ID: 30637
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(CCN1CCCCCC1)O.Cl
• Canonical SMILES: OC(=O)CCN1CCCCCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c11-9(12)5-8-10-6-3-1-2-4-7-10;/h1-8H2,(H,11,12);1H
• InChIKey: MYHZEYAIMYTASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(azepan-1-yl)propanoic acid hydrochloride
• Synonyms: 3-Azepan-1-yl-propionic acid hydrochloride; 3-(azepan-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11502900
• PubChem SID: 160993944
• PubChem CID: 43810783

CALCULATED PROPERTIES

• Acid pKa: 3.9891274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5412426
• LogD (pH = 7.4): -1.530849
• Log P: -1.5308201
• Molar Refractivity: 47.5151 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.466

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%