7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

• ChemBase ID: 802997
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C1C(Oc2cc(ccc2C1)O)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c(O1)cc(cc2)O
• InChI: InChI=1S/C10H10O4/c11-7-3-1-6-2-4-8(10(12)13)14-9(6)5-7/h1,3,5,8,11H,2,4H2,(H,12,13)
• InChIKey: NONJZGQBLPTNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
• Synonyms: 7-HYDROXYCHROMANE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944904-28-3

CALCULATED PROPERTIES

• Acid pKa: 3.299416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49705097
• LogD (pH = 7.4): -1.7436168
• Log P: 1.686406
• Molar Refractivity: 48.2426 cm^3
• Polarizability: 18.815212 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%