(3S)-3-fluoropyrrolidine hydrochloride

• ChemBase ID: 12042
• Molecular Formular: C4H9ClFN
• Molecular Mass: 125.5723632
• Monoisotopic Mass: 125.04075519
• SMILES: N1C[C@H](CC1)F.Cl
• Canonical SMILES: F[C@@H]1CNCC1.Cl
• InChI: InChI=1S/C4H8FN.ClH/c5-4-1-2-6-3-4;/h4,6H,1-3H2;1H/t4-;/m0./s1
• InChIKey: LENYOXXELREKGZ-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-fluoropyrrolidine hydrochloride
• IUPAC Traditional name: (3S)-3-fluoropyrrolidine hydrochloride
• Synonyms: (S)-(+)-3-Fluoropyrrolidine hydrochloride; (3S)-(+)-3-Fluoropyrrolidine hydrochloride; (S)-(+)-3-Fluoropyrrolidine hydrochloride; (3R)-(-)-3-Fluoropyrrolidine hydrochloride; (S)-3-Fluoropyrrolidine hydrochloride; (S)-(+)-3-氟吡咯烷盐酸盐

Database IDs

• CAS Number: 136725-55-8; 136725-53-6
• MDL Number: MFCD04038718; MFCD04038717
• PubChem SID: 160975349; 24882861
• PubChem CID: 16217739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.2308958
• LogD (pH = 7.4): -2.2204583
• Log P: -0.043686844
• Molar Refractivity: 21.8602 cm^3
• Polarizability: 8.618149 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-186°C; 182-185°C; 183-186°C; 183-187 °C(lit.); 183-187°C
• Optical Rotation: [α]20/D +8°, c = 1% in methanol

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4H8FN · HCl

DETAILS

Sigma Aldrich - 637513

Application
The derived amide acts as an inhibitor of dipeptidyl peptidase IV.1
Packaging
1, 5 g in glass bottle