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

• ChemBase ID: 280158
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c12c(nn(c1)CCO)CCC(C2)N
• Canonical SMILES: OCCn1cc2c(n1)CCC(C2)N
• InChI: InChI=1S/C9H15N3O/c10-8-1-2-9-7(5-8)6-12(11-9)3-4-13/h6,8,13H,1-5,10H2
• InChIKey: BMWYQGDYFKTXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040784
• PubChem SID: 180665689
• PubChem CID: 16228821

CALCULATED PROPERTIES

• Acid pKa: 15.40239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.471137
• LogD (pH = 7.4): -2.8349228
• Log P: -0.4564263
• Molar Refractivity: 61.6391 cm^3
• Polarizability: 19.370068 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.16

Product Information

• Purity: 95%