1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine dihydrochloride

• ChemBase ID: 144316
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: C1CCc2c([nH]nc2CN)CC1.Cl.Cl
• Canonical SMILES: NCc1n[nH]c2c1CCCCC2.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c10-6-9-7-4-2-1-3-5-8(7)11-12-9;;/h1-6,10H2,(H,11,12);2*1H
• InChIKey: KLHYYIDOHMBNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine dihydrochloride
• IUPAC Traditional name: 1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethanamine dihydrochloride
• Synonyms: (1,4,5,6,7,8-Hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD13186031
• PubChem SID: 162238531
• PubChem CID: 53398919

CALCULATED PROPERTIES

• Acid pKa: 15.424528
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5004252
• LogD (pH = 7.4): 0.13131547
• Log P: 1.1455866
• Molar Refractivity: 49.8113 cm^3
• Polarizability: 18.820776 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H17Cl2N3

DETAILS

Sigma Aldrich - CBR00963

Analysis Note
may contain trace amounts NaCl
Other Notes
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Legal Information
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