2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-amine

• ChemBase ID: 115912
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(c2c(nn1C)CCCC2)N
• Canonical SMILES: Cn1nc2c(c1N)CCCC2
• InChI: InChI=1S/C8H13N3/c1-11-8(9)6-4-2-3-5-7(6)10-11/h2-5,9H2,1H3
• InChIKey: OOCMJNWYIMBFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-amine
• IUPAC Traditional name: 2-methyl-4,5,6,7-tetrahydroindazol-3-amine
• Synonyms: 2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-amine

Database IDs

• CAS Number: 26503-23-1
• MDL Number: MFCD14706181
• PubChem SID: 162100770
• PubChem CID: 52903608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9676351
• LogD (pH = 7.4): 0.9873834
• Log P: 0.9876411
• Molar Refractivity: 55.9735 cm^3
• Polarizability: 16.51061 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.625

Product Information

• Purity: 95%