1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 267056
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=O)(c1c(c2c(cc1)cccc2)O)N1C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C16H15NO4/c18-14-11-5-2-1-4-10(11)7-8-12(14)15(19)17-9-3-6-13(17)16(20)21/h1-2,4-5,7-8,13,18H,3,6,9H2,(H,20,21)
• InChIKey: OYXLCGYTAOPEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(1-hydroxynaphthalen-2-yl)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09946224
• PubChem SID: 164322966
• PubChem CID: 24706731

CALCULATED PROPERTIES

• Acid pKa: 3.6629636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8661104
• LogD (pH = 7.4): -0.7651256
• Log P: 2.7028868
• Molar Refractivity: 76.7318 cm^3
• Polarizability: 30.26168 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.211

Product Information

• Purity: 95%