7-amino-4-methyl-2-oxo-2H-chromen-3-yl acetate

• ChemBase ID: 104023
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: CC(=O)Oc1c(C)c2ccc(N)cc2oc1=O
• Canonical SMILES: CC(=O)Oc1c(=O)oc2c(c1C)ccc(c2)N
• InChI: InChI=1S/C12H11NO4/c1-6-9-4-3-8(13)5-10(9)17-12(15)11(6)16-7(2)14/h3-5H,13H2,1-2H3
• InChIKey: LLNNMSDILFDYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-methyl-2-oxo-2H-chromen-3-yl acetate
• IUPAC Traditional name: 7-amino-4-methyl-2-oxochromen-3-yl acetate
• Synonyms: AMCA-NHS ester; 7-AMINO-4-METHYL-COUMARIN-3-ACETIC ACID ESTER

Database IDs

• PubChem SID: 162105836
• PubChem CID: 44134535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9165491
• LogD (pH = 7.4): 0.9178141
• Log P: 0.9178302
• Molar Refractivity: 61.6499 cm^3
• Polarizability: 23.16478 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02154161

(AMCA-NHS ester) Fluorescent probe useful in conjugation labeling. Max. absorbance at 350 nm. Max. fluorescence at 450 nm.