3,4,5,6-tetrahydro-2H-azepin-7-amine hydrochloride

• ChemBase ID: 275172
• Molecular Formular: C6H13ClN2
• Molecular Mass: 148.63382
• Monoisotopic Mass: 148.07672611
• SMILES: N1=C(N)CCCCC1.Cl
• Canonical SMILES: NC1=NCCCCC1.Cl
• InChI: InChI=1S/C6H12N2.ClH/c7-6-4-2-1-3-5-8-6;/h1-5H2,(H2,7,8);1H
• InChIKey: QYMDLBQFLKOPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,6-tetrahydro-2H-azepin-7-amine hydrochloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-3H-azepin-2-amine hydrochloride
• Synonyms: 3,4,5,6-tetrahydro-2H-azepin-7-amine hydrochloride

Database IDs

• MDL Number: MFCD00466070
• PubChem SID: 164331082
• PubChem CID: 12778910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.036046
• LogD (pH = 7.4): -2.0316358
• Log P: 0.3793562
• Molar Refractivity: 33.6391 cm^3
• Polarizability: 12.913929 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.395

Product Information

• Purity: 95%