3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)aniline

• ChemBase ID: 258488
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1c(c2c([nH]1)CCCC2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C13H15N3/c14-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15-16-13/h3-5,8H,1-2,6-7,14H2,(H,15,16)
• InChIKey: KVBOMBWNRTZOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)aniline
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)aniline
• Synonyms: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)aniline

Database IDs

• MDL Number: MFCD11857816
• PubChem SID: 164314398
• PubChem CID: 39870619

CALCULATED PROPERTIES

• Acid pKa: 15.906041
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6894782
• LogD (pH = 7.4): 2.69782
• Log P: 2.6979275
• Molar Refractivity: 66.7237 cm^3
• Polarizability: 25.747557 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.394

Product Information

• Purity: 95%