1-benzyl-1H-indazol-5-amine

• ChemBase ID: 66574
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: Nc1cc2cnn(c2cc1)Cc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)cnn2Cc1ccccc1
• InChI: InChI=1S/C14H13N3/c15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11/h1-9H,10,15H2
• InChIKey: BQUSMTPKYUILPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indazol-5-amine
• IUPAC Traditional name: 1-benzylindazol-5-amine
• Synonyms: 1-Benzyl-1H-indazol-5-ylamine

Database IDs

• CAS Number: 23856-21-5
• MDL Number: MFCD01719807
• PubChem SID: 162032311
• PubChem CID: 212069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3121395
• LogD (pH = 7.4): 2.315488
• Log P: 2.315531
• Molar Refractivity: 80.6021 cm^3
• Polarizability: 27.201607 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%