2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid

• ChemBase ID: 59596
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)O
• InChI: InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)
• InChIKey: ZEKAXIFHLIITGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid
• IUPAC Traditional name: (7-methoxy-2-oxochromen-4-yl)acetic acid
• Synonyms: 2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid; 7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid; 7-Methoxycoumarin-4-acetic acid; (7-Methoxy-2-oxo-2H-chromen-4-yl)acetic acid; (7-Methoxy-2-oxo-2H-chromen-4-yl)-acetic acid; 7-METHOXYCOUMARIN-4-ACETIC ACID; MCA; NSC 378137; 7-甲氧基-2-氧代-2H-1-苯并吡喃-4-乙酸; 7-甲氧基香豆素-4-乙酸

Database IDs

• CAS Number: 62935-72-2
• MDL Number: MFCD00009774
• PubChem SID: 162064359; 24854086
• PubChem CID: 342221

CALCULATED PROPERTIES

• Acid pKa: 3.543607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90030414
• LogD (pH = 7.4): -2.3124883
• Log P: 1.0494099
• Molar Refractivity: 58.5602 cm^3
• Polarizability: 22.482994 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO
• Apperance: White to Off-White Solid
• Melting Point: 159-161°C; 184 - 186°C; 193 °C (dec.)(lit.)
• Flash Point: 188.6 °F; 87 °C
• Partition Coefficient: 1.679
• Hydrophobicity(logP): 1.017

Safety Information

• Storage Condition: -20°C, Protect from light; Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT; Moisture, Temperature, Light Sensitive
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H10O5
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 235199

Application
Precursor to coumarin-type fluorescent reagents
Packaging
1 g in glass bottle
500 mg in glass bottle

Toronto Research Chemicals - M262250

A precursor to coumarin-type fluorescent reagents.