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

• ChemBase ID: 65112
• Molecular Formular: C5H10ClFN2O
• Molecular Mass: 168.5971032
• Monoisotopic Mass: 168.04656885
• SMILES: C1[C@@H](CN[C@@H]1C(=O)N)F.Cl
• Canonical SMILES: NC(=O)[C@@H]1C[C@@H](CN1)F.Cl
• InChI: InChI=1S/C5H9FN2O.ClH/c6-3-1-4(5(7)9)8-2-3;/h3-4,8H,1-2H2,(H2,7,9);1H/t3-,4-;/m0./s1
• InChIKey: YIEACUBSPQGCLW-MMALYQPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-fluoropyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: (2S,4S)-4-fluoropyrrolidine-2-carboxamide hydrochloride
• Synonyms: (2S,4S)-4-Fluoropyrrolidine-2-carboxamide hydrochloride; (2S,4S)-4-Fluoropyrrolidine-2-carboxamide hydrochloride; 4-cis-Fluoro-L-prolinamide hydrochloride; (2S,4S)-4-Fluoropyrolidine-2-carboxamide hydrochloride; cis-4-Fluoro-L-prolinamide hydrochloride; 4-顺式-氟-L-脯氨酸氨基盐酸盐; (2S,4S)-4-氟吡咯烷-2-羧酰胺 盐酸盐; 4-顺式-氟-L-脯氨酰胺 盐酸盐

Database IDs

• CAS Number: 426844-23-7
• MDL Number: MFCD07368567
• PubChem SID: 162030851
• PubChem CID: 45158917

CALCULATED PROPERTIES

• Acid pKa: 14.996897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7034426
• LogD (pH = 7.4): -1.9705341
• Log P: -1.1606898
• Molar Refractivity: 29.5123 cm^3
• Polarizability: 11.762827 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-236°C dec.; 240-245 °C
• Optical Rotation: [α]22/D -45.0°, c = 0.5 in methanol; -45 (c=1 in water)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338

Product Information

• Purity: 97%; 97+%; 98%
• Empirical Formula (Hill Notation): C5H10ClFN2O

DETAILS

Sigma Aldrich - 717053

Packaging
500 mg in glass bottle