methyl 4-{[(prop-2-yn-1-yl)amino]methyl}benzoate

• ChemBase ID: 247362
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(=O)(c1ccc(cc1)CNCC#C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCC#C
• InChI: InChI=1S/C12H13NO2/c1-3-8-13-9-10-4-6-11(7-5-10)12(14)15-2/h1,4-7,13H,8-9H2,2H3
• InChIKey: SSCXPSFZIIOKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(prop-2-yn-1-yl)amino]methyl}benzoate
• IUPAC Traditional name: methyl 4-[(prop-2-yn-1-ylamino)methyl]benzoate
• Synonyms: methyl 4-{[(prop-2-yn-1-yl)amino]methyl}benzoate

Database IDs

• MDL Number: MFCD11137892
• PubChem SID: 164303272
• PubChem CID: 15693894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87106365
• LogD (pH = 7.4): 0.852074
• Log P: 1.7631546
• Molar Refractivity: 58.9115 cm^3
• Polarizability: 22.536388 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%