(2S)-4,4-difluoropyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 143137
• Molecular Formular: C5H9ClF2N2O
• Molecular Mass: 186.5875664
• Monoisotopic Mass: 186.03714704
• SMILES: C1[C@H](NCC1(F)F)C(=O)N.Cl
• Canonical SMILES: NC(=O)[C@H]1NCC(C1)(F)F.Cl
• InChI: InChI=1S/C5H8F2N2O.ClH/c6-5(7)1-3(4(8)10)9-2-5;/h3,9H,1-2H2,(H2,8,10);1H/t3-;/m0./s1
• InChIKey: RRQDQYAEZGKHOB-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4,4-difluoropyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S)-4,4-difluoropyrrolidine-2-carboxamide hydrochloride
• Synonyms: (S)-4,4-Difluoropyrolidine-2-carboxamide hydrochloride; 4,4-Difluoro-L-prolinamide hydrochloride; 4,4-Difluoro-(S)-pyrrolidine-2-carboxamide hydrochloride; (S)-4,4-二氟吡咯烷-2-甲酰胺 盐酸盐; 4,4-二氟-L-脯氨酸酰胺 盐酸盐; 4,4-二氟-L-脯氨酰胺 盐酸盐

Database IDs

• CAS Number: 426844-51-1
• MDL Number: MFCD06797014
• PubChem SID: 162237359
• PubChem CID: 45158909

CALCULATED PROPERTIES

• Acid pKa: 13.744329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4207627
• LogD (pH = 7.4): -0.54795665
• Log P: -0.5104606
• Molar Refractivity: 29.4963 cm^3
• Polarizability: 11.668294 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-223°C dec.
• Optical Rotation: [α]/D -23±5°, c = 0.5 in H2O; -31 (c=1 in water)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H9ClF2N2O

DETAILS

Sigma Aldrich - 717061

Packaging
500 mg in glass bottle