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

• ChemBase ID: 253656
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C1(C(=O)O)Cc2c(OC1)cc(cc2)O
• Canonical SMILES: OC(=O)C1COc2c(C1)ccc(c2)O
• InChI: InChI=1S/C10H10O4/c11-8-2-1-6-3-7(10(12)13)5-14-9(6)4-8/h1-2,4,7,11H,3,5H2,(H,12,13)
• InChIKey: PXISEHYLCCXPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442197
• PubChem SID: 164309566
• PubChem CID: 16228882

CALCULATED PROPERTIES

• Acid pKa: 3.6848516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43836948
• LogD (pH = 7.4): -1.9401653
• Log P: 1.3751184
• Molar Refractivity: 48.4986 cm^3
• Polarizability: 18.81572 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.151

Product Information

• Purity: 95%