7-chloro-1H-indazol-3-amine

• ChemBase ID: 45112
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: [nH]1c2c(c(n1)N)cccc2Cl
• Canonical SMILES: Clc1cccc2c1[nH]nc2N
• InChI: InChI=1S/C7H6ClN3/c8-5-3-1-2-4-6(5)10-11-7(4)9/h1-3H,(H3,9,10,11)
• InChIKey: HNISSRAYDSNHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-indazol-3-amine
• IUPAC Traditional name: 7-chloro-1H-indazol-3-amine
• Synonyms: 7-Chloro-1H-indazol-3-amine

Database IDs

• CAS Number: 88805-67-8
• MDL Number: MFCD07385618
• PubChem SID: 162049875
• PubChem CID: 20135774

CALCULATED PROPERTIES

• Acid pKa: 14.247429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6646649
• LogD (pH = 7.4): 1.6658685
• Log P: 1.6658839
• Molar Refractivity: 45.8918 cm^3
• Polarizability: 17.651588 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C; 189 - 191°C
• Hydrophobicity(logP): 2.085

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%