1-{[(prop-2-yn-1-yl)carbamoyl]amino}-2,3-dihydro-1H-indene-1-carboxylic acid

• ChemBase ID: 262459
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: C1(c2c(CC1)cccc2)(NC(=O)NCC#C)C(=O)O
• Canonical SMILES: C#CCNC(=O)NC1(CCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C14H14N2O3/c1-2-9-15-13(19)16-14(12(17)18)8-7-10-5-3-4-6-11(10)14/h1,3-6H,7-9H2,(H,17,18)(H2,15,16,19)
• InChIKey: FTCOIUQEHUCDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(prop-2-yn-1-yl)carbamoyl]amino}-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 1-{[(prop-2-yn-1-yl)carbamoyl]amino}-2,3-dihydroindene-1-carboxylic acid
• Synonyms: 1-[(prop-2-yn-1-ylcarbamoyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid

Database IDs

• MDL Number: MFCD12913168
• PubChem SID: 164318369
• PubChem CID: 45792076

CALCULATED PROPERTIES

• Acid pKa: 3.6558788
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5549948
• LogD (pH = 7.4): -2.0362847
• Log P: 1.2864292
• Molar Refractivity: 68.834 cm^3
• Polarizability: 26.116066 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%