(3R)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 802935
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: [C@@H]1(COc2ccccc2C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1COc2c(C1)cccc2
• InChI: InChI=1S/C10H10O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-4,8H,5-6H2,(H,11,12)/t8-/m1/s1
• InChIKey: UGAGZMGJJFSKQM-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: (3R)-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: (3R)-CHROMANE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0439997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21139699
• LogD (pH = 7.4): -1.4546077
• Log P: 1.6786836
• Molar Refractivity: 46.5177 cm^3
• Polarizability: 18.168518 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%