2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)aniline

• ChemBase ID: 258489
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: c1(n[nH]c2c1CCCC2)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C13H15N3/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15-16-13/h1,3,5,7H,2,4,6,8,14H2,(H,15,16)
• InChIKey: KOUNBWUWLWXVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)aniline
• IUPAC Traditional name: 2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)aniline
• Synonyms: 2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)aniline

Database IDs

• MDL Number: MFCD11857817
• PubChem SID: 164314399
• PubChem CID: 10798647

CALCULATED PROPERTIES

• Acid pKa: 15.89407
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6955123
• LogD (pH = 7.4): 2.697897
• Log P: 2.6979275
• Molar Refractivity: 66.7237 cm^3
• Polarizability: 25.747076 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.394

Product Information

• Purity: 95%