2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethan-1-amine

• ChemBase ID: 252797
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n12c(nnc1CCCCC2)CCN
• Canonical SMILES: NCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C9H16N4/c10-6-5-9-12-11-8-4-2-1-3-7-13(8)9/h1-7,10H2
• InChIKey: DDBDAGJRFYTMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanamine
• Synonyms: 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

Database IDs

• MDL Number: MFCD08444080
• PubChem SID: 164308707
• PubChem CID: 16370764

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2044303
• LogD (pH = 7.4): -2.339413
• Log P: -0.20684715
• Molar Refractivity: 53.1635 cm^3
• Polarizability: 19.715286 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.768

Product Information

• Purity: 95%