1H-indazol-3-amine

• ChemBase ID: 39782
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1c(c2c([nH]1)cccc2)N
• Canonical SMILES: Nc1n[nH]c2c1cccc2
• InChI: InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)
• InChIKey: YDTDKKULPWTHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-3-amine
• IUPAC Traditional name: 3-aminoindazole
• Synonyms: 1H-Indazol-3-amine; 1H-Indazol-3-amine; 3-Amino-1H-indazole; 3-Amino-1H-indazole; 1H-Indazol-3-ylamine

Database IDs

• CAS Number: 874-05-5
• MDL Number: MFCD00182045
• PubChem SID: 161003089
• PubChem CID: 13399

CALCULATED PROPERTIES

• Acid pKa: 15.314614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0606246
• LogD (pH = 7.4): 1.061824
• Log P: 1.0618392
• Molar Refractivity: 41.087 cm^3
• Polarizability: 15.794557 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C; 152 - 154°C; 156 - 157 °C; 156-157°C; 156-158°C
• Hydrophobicity(logP): 1.248

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 97%