3-methylcinnolin-5-amine

• ChemBase ID: 30010
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c12c(nnc(c1)C)cccc2N
• Canonical SMILES: Cc1nnc2c(c1)c(N)ccc2
• InChI: InChI=1S/C9H9N3/c1-6-5-7-8(10)3-2-4-9(7)12-11-6/h2-5H,10H2,1H3
• InChIKey: HOJQDQQMHMVETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcinnolin-5-amine
• IUPAC Traditional name: 3-methylcinnolin-5-amine
• Synonyms: 3-Methyl-cinnolin-5-ylamine; 3-methylcinnolin-5-amine; 3-Methylcinnolin-5-amine; 5-Amino-3-methyl-1,2-benzodiazine; 5-Amino-3-methylcinnoline

Database IDs

• CAS Number: 300690-74-8
• MDL Number: MFCD00466524
• PubChem SID: 160993317
• PubChem CID: 5310645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40217036
• LogD (pH = 7.4): 0.45288822
• Log P: 0.45357475
• Molar Refractivity: 49.1345 cm^3
• Polarizability: 18.98969 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-191°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 95%