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

• ChemBase ID: 256227
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c12c(n(nc1)Cc1ccccc1)CCCC2N
• Canonical SMILES: NC1CCCc2c1cnn2Cc1ccccc1
• InChI: InChI=1S/C14H17N3/c15-13-7-4-8-14-12(13)9-16-17(14)10-11-5-2-1-3-6-11/h1-3,5-6,9,13H,4,7-8,10,15H2
• InChIKey: PDNVNRNGDGDHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686812
• PubChem SID: 164312137
• PubChem CID: 43810624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9694699
• LogD (pH = 7.4): 0.069033295
• Log P: 2.004234
• Molar Refractivity: 80.2607 cm^3
• Polarizability: 26.586645 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%