2-(4-amino-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethan-1-ol

• ChemBase ID: 258342
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c12c(n(nc1)CCO)CCCC2N
• Canonical SMILES: NC1CCCc2c1cnn2CCO
• InChI: InChI=1S/C9H15N3O/c10-8-2-1-3-9-7(8)6-11-12(9)4-5-13/h6,8,13H,1-5,10H2
• InChIKey: HCBVNRIFWSZMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-amino-4,5,6,7-tetrahydroindazol-1-yl)ethanol
• Synonyms: 2-(4-amino-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethanol

Database IDs

• MDL Number: MFCD11857795
• PubChem SID: 164314252
• PubChem CID: 43810753

CALCULATED PROPERTIES

• Acid pKa: 15.397095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.384327
• LogD (pH = 7.4): -2.3475409
• Log P: -0.41034114
• Molar Refractivity: 61.9404 cm^3
• Polarizability: 19.444242 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.74

Product Information

• Purity: 95%