methyl (2R)-pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 141545
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: COC(=O)[C@H]1CCCN1.Cl
• Canonical SMILES: COC(=O)[C@H]1CCCN1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-9-6(8)5-3-2-4-7-5;/h5,7H,2-4H2,1H3;1H/t5-;/m1./s1
• InChIKey: HQEIPVHJHZTMDP-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2R)-pyrrolidine-2-carboxylate hydrochloride
• Synonyms: H-D-Pro-OMe.HCl; D-Proline methyl ester hydrochloride; D-脯氨酸甲酯.盐酸盐; D-脯氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 65365-28-8
• MDL Number: MFCD00083685
• Beilstein Number: 4714125
• PubChem SID: 162235779
• PubChem CID: 44629857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8883538
• LogD (pH = 7.4): -0.27990368
• Log P: 0.048752647
• Molar Refractivity: 32.8334 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C
• Optical Rotation: [α]/D 33.0±2.0°, c = 1 in H2O; +31 (c=1 in water)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT); 99%
• Empirical Formula (Hill Notation): C6H11NO2 · HCl

DETAILS

Sigma Aldrich - 689491

Packaging
1, 5 g in glass bottle