5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethanamine

• ChemBase ID: 30801
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n12c(nnc1CCCCC2)CN
• Canonical SMILES: NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C8H14N4/c9-6-8-11-10-7-4-2-1-3-5-12(7)8/h1-6,9H2
• InChIKey: IACZAGXWNRNOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethanamine
• IUPAC Traditional name: 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethanamine
• Synonyms: C-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]-azepin-3-yl)-methylamine; (6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amine; 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanamine

Database IDs

• CAS Number: 885461-42-7
• MDL Number: MFCD06660794
• PubChem SID: 160994108
• PubChem CID: 4961908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8017113
• LogD (pH = 7.4): -1.1071125
• Log P: -0.44385988
• Molar Refractivity: 48.4641 cm^3
• Polarizability: 17.952412 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): -0.877

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%