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

• ChemBase ID: 271447
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C1(c2c(OCC1)cccc2)(C(=O)O)N(C)C.Cl
• Canonical SMILES: CN(C1(CCOc2c1cccc2)C(=O)O)C.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c1-13(2)12(11(14)15)7-8-16-10-6-4-3-5-9(10)12;/h3-6H,7-8H2,1-2H3,(H,14,15);1H
• InChIKey: ZNUKTLAQSFHFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(dimethylamino)-2,3-dihydro-1-benzopyran-4-carboxylic acid hydrochloride
• Synonyms: 4-(dimethylamino)-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD17977129
• PubChem SID: 164327357
• PubChem CID: 50988474

CALCULATED PROPERTIES

• Acid pKa: 1.2403482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.318077
• LogD (pH = 7.4): -1.325789
• Log P: -1.3180516
• Molar Refractivity: 59.7549 cm^3
• Polarizability: 23.364603 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.57

Product Information

• Purity: 95%