4-methoxy-1H-indazol-3-amine

• ChemBase ID: 42719
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: n1c(c2c([nH]1)cccc2OC)N
• Canonical SMILES: COc1cccc2c1c(N)n[nH]2
• InChI: InChI=1S/C8H9N3O/c1-12-6-4-2-3-5-7(6)8(9)11-10-5/h2-4H,1H3,(H3,9,10,11)
• InChIKey: JZAMRGWQDJMEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1H-indazol-3-amine
• IUPAC Traditional name: 4-methoxy-1H-indazol-3-amine
• Synonyms: 4-Methoxy-1H-indazol-3-amine; 3-Amino-4-methoxy-1H-indazole; 3-Amino-4-methoxy-1H-indazole

Database IDs

• CAS Number: 886362-07-8
• MDL Number: MFCD08276946
• PubChem SID: 162047482
• PubChem CID: 18526053

CALCULATED PROPERTIES

• Acid pKa: 15.354238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.90207
• LogD (pH = 7.4): 0.90414155
• Log P: 0.904168
• Molar Refractivity: 47.5502 cm^3
• Polarizability: 18.288548 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C; 85 - 87 °C; 85-87°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%; 97%