(2S)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 130926
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: COc1cc(cc2c1cccc2)NC(=O)[C@@H]1CCCN1.Cl
• Canonical SMILES: COc1cc(NC(=O)[C@@H]2CCCN2)cc2c1cccc2.Cl
• InChI: InChI=1S/C16H18N2O2.ClH/c1-20-15-10-12(9-11-5-2-3-6-13(11)15)18-16(19)14-7-4-8-17-14;/h2-3,5-6,9-10,14,17H,4,7-8H2,1H3,(H,18,19);1H/t14-;/m0./s1
• InChIKey: DKLGYZDYMFOBFD-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: L-Proline 4-methoxy-β-naphthylamide hydrochloride

Database IDs

• CAS Number: 100930-07-2
• PubChem SID: 162225204
• PubChem CID: 45157727

CALCULATED PROPERTIES

• Acid pKa: 12.896843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99674016
• LogD (pH = 7.4): 0.13452126
• Log P: 2.168966
• Molar Refractivity: 79.255 cm^3
• Polarizability: 31.575119 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges