4-chloro-1H-indazol-3-amine

• ChemBase ID: 39899
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: n1c(c2c([nH]1)cccc2Cl)N
• Canonical SMILES: Clc1cccc2c1c(N)n[nH]2
• InChI: InChI=1S/C7H6ClN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)
• InChIKey: QPLXQNVPEHUPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-indazol-3-amine
• IUPAC Traditional name: 4-chloro-1H-indazol-3-amine
• Synonyms: 4-Chloro-1H-indazol-3-amine; 3-Amino-4-chloro-1H-indazole; 4-Chloro-1H-indazol-3-amine; 3-Amino-4-chloro-1H-indazole 95%

Database IDs

• CAS Number: 20925-60-4
• MDL Number: MFCD00663139
• PubChem SID: 161003206
• PubChem CID: 313444

CALCULATED PROPERTIES

• Acid pKa: 15.063682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6649932
• LogD (pH = 7.4): 1.6658727
• Log P: 1.6658839
• Molar Refractivity: 45.8918 cm^3
• Polarizability: 17.64621 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C; 159 - 162 °C; 159-162°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: > 95%; >95%; 95+%; 97%