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

• ChemBase ID: 55110
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1CN(CCCC1)C(C(=O)O)C.Cl
• Canonical SMILES: CC(C(=O)O)N1CCCCCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-8(9(11)12)10-6-4-2-3-5-7-10;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: GROYAMNQYOLMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(azepan-1-yl)propanoic acid hydrochloride
• Synonyms: 2-Azepan-1-ylpropanoic acid hydrochloride; 2-(azepan-1-yl)propanoic acid hydrochloride

Database IDs

• CAS Number: 302914-01-8
• MDL Number: MFCD18838961
• PubChem SID: 162059873
• PubChem CID: 53433700

CALCULATED PROPERTIES

• Acid pKa: 2.002695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1989626
• LogD (pH = 7.4): -1.1989765
• Log P: -1.1988876
• Molar Refractivity: 47.3096 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.14

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%