2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetic acid

• ChemBase ID: 270345
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(C1c2c(CCO1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)CC1OCCc2c1cccc2
• InChI: InChI=1S/C11H12O3/c12-11(13)7-10-9-4-2-1-3-8(9)5-6-14-10/h1-4,10H,5-7H2,(H,12,13)
• InChIKey: CTZWEXAQFFYMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-1H-2-benzopyran-1-ylacetic acid
• Synonyms: 2-(3,4-dihydro-1H-2-benzopyran-1-yl)acetic acid

Database IDs

• MDL Number: MFCD05721361
• PubChem SID: 164326255
• PubChem CID: 13308864

CALCULATED PROPERTIES

• Acid pKa: 4.3780026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51175874
• LogD (pH = 7.4): -1.2411878
• Log P: 1.6636741
• Molar Refractivity: 51.3889 cm^3
• Polarizability: 19.93815 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%