(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)methanamine

• ChemBase ID: 116442
• Molecular Formular: C8H15N5
• Molecular Mass: 181.2382
• Monoisotopic Mass: 181.13274551
• SMILES: n1(c(nnn1)CN)C1CCCCC1
• Canonical SMILES: NCc1nnnn1C1CCCCC1
• InChI: InChI=1S/C8H15N5/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h7H,1-6,9H2
• InChIKey: TULFVVFBFIUMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)methanamine
• IUPAC Traditional name: (1-cyclohexyl-1,2,3,4-tetrazol-5-yl)methanamine
• Synonyms: [(1-Cyclohexyl-1H-tetrazol-5-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD09743263
• PubChem SID: 162100995
• PubChem CID: 13789244

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8282292
• LogD (pH = 7.4): -0.15288553
• Log P: 0.35091713
• Molar Refractivity: 62.3492 cm^3
• Polarizability: 19.015736 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.072

Product Information

• Purity: 95+%
• Salt Data: HCl