7-amino-2-methyl-4H-chromen-4-one

• ChemBase ID: 152982
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: Cc1cc(=O)c2ccc(cc2o1)N
• Canonical SMILES: Nc1ccc2c(c1)oc(cc2=O)C
• InChI: InChI=1S/C10H9NO2/c1-6-4-9(12)8-3-2-7(11)5-10(8)13-6/h2-5H,11H2,1H3
• InChIKey: PAKDFQZWVPNDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-amino-2-methylchromen-4-one
• Synonyms: 7-Amino-2-methylchromone; 7-氨基-2-甲基色酮

Database IDs

• CAS Number: 30779-70-5
• MDL Number: MFCD04974088
• PubChem SID: 24880915; 162247123
• PubChem CID: 3691231

CALCULATED PROPERTIES

• Acid pKa: 16.067621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.042054
• LogD (pH = 7.4): 1.0426201
• Log P: 1.0426273
• Molar Refractivity: 51.8076 cm^3
• Polarizability: 18.59005 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174.5-179.5 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H9NO2

DETAILS

Sigma Aldrich - 578231

Packaging
1 g in glass bottle