5-amino-2-(azepan-1-yl)benzonitrile hydrochloride

• ChemBase ID: 55133
• Molecular Formular: C13H18ClN3
• Molecular Mass: 251.75512
• Monoisotopic Mass: 251.11892527
• SMILES: c1(c(N2CCCCCC2)ccc(c1)N)C#N.Cl
• Canonical SMILES: N#Cc1cc(N)ccc1N1CCCCCC1.Cl
• InChI: InChI=1S/C13H17N3.ClH/c14-10-11-9-12(15)5-6-13(11)16-7-3-1-2-4-8-16;/h5-6,9H,1-4,7-8,15H2;1H
• InChIKey: CKSOVKSGURQAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(azepan-1-yl)benzonitrile hydrochloride
• IUPAC Traditional name: 5-amino-2-(azepan-1-yl)benzonitrile hydrochloride
• Synonyms: 5-Amino-2-azepan-1-ylbenzonitrile hydrochloride

Database IDs

• CAS Number: 78252-09-2
• MDL Number: MFCD19442228
• PubChem SID: 162059896
• PubChem CID: 53433824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.319599
• LogD (pH = 7.4): 2.4022322
• Log P: 2.4033947
• Molar Refractivity: 67.6516 cm^3
• Polarizability: 24.763119 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false