4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 258130
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: c12c([nH]nc1)CCC(C2)N
• Canonical SMILES: NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C7H11N3/c8-6-1-2-7-5(3-6)4-9-10-7/h4,6H,1-3,8H2,(H,9,10)
• InChIKey: XTWQGFNPJUNTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indazol-5-amine
• Synonyms: 4,5,6,7-tetrahydro-1H-indazol-5-amine

Database IDs

• CAS Number: 74197-16-3
• MDL Number: MFCD08447527; MFCD18381885
• PubChem SID: 164314040
• PubChem CID: 12898417

CALCULATED PROPERTIES

• Acid pKa: 15.409052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0152707
• LogD (pH = 7.4): -2.3956602
• Log P: 1.77354E-4
• Molar Refractivity: 40.5861 cm^3
• Polarizability: 15.139523 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -0.484

Product Information

• Purity: 95%