[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]carbonitrile

• ChemBase ID: 263715
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: C(#N)NC1=NCCCCC1
• Canonical SMILES: N#CNC1=NCCCCC1
• InChI: InChI=1S/C7H11N3/c8-6-10-7-4-2-1-3-5-9-7/h1-5H2,(H,9,10)
• InChIKey: LBZZNASGPKRVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]carbonitrile
• IUPAC Traditional name: 4,5,6,7-tetrahydro-3H-azepin-2-ylaminocarbonitrile
• Synonyms: (3,4,5,6-tetrahydro-2H-azepin-7-ylamino)carbonitrile

Database IDs

• MDL Number: MFCD01665197
• PubChem SID: 164319625
• PubChem CID: 57247

CALCULATED PROPERTIES

• Acid pKa: 19.371502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49912226
• LogD (pH = 7.4): 0.6354327
• Log P: 0.6374821
• Molar Refractivity: 39.3726 cm^3
• Polarizability: 14.605829 Å^3
• Polar Surface Area: 48.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.318

Product Information

• Purity: 95%