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

• ChemBase ID: 69743
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C(=O)([C@H]1NCCC1)OC.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-;/m0./s1
• InChIKey: HQEIPVHJHZTMDP-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S)-pyrrolidine-2-carboxylate hydrochloride
• Synonyms: (2S)-2-(Methoxycarbonyl)pyrrolidin-1-ium chloride; L-Proline methyl ester hydrochloride; (S)-methyl pyrrolidine-2-carboxylate hydrochloride; H-Pro-OMe.HCl; methyl (2S)-pyrrolidine-2-carboxylate hydrochloride; L-Proline Methyl Ester Monohydrochloride; Methyl Prolinate Hydrochloride; Methyl Proline Hydrochloride; L-PROLINE METHYL ESTER; L-Proline methyl ester hydrochloride; L-Proline methyl ester hydrochloride; Methyl L-prolinate hydrochloride; (2S)-Methyl pyrrolidine-2-carboxylate hydrochloride 98%; D-Proline methyl ester hydrochloride; Methyl (2R)-pyrrolidine-2-carboxylate hydrochloride; L-脯氨酸甲酯 盐酸盐; L-脯氨酸甲酯盐酸盐

Database IDs

• CAS Number: 2133-40-6; 65365-28-8
• EC Number: 218-363-0
• MDL Number: MFCD00012708
• Beilstein Number: 3596045
• PubChem SID: 24887892; 162035468; 24857264
• PubChem CID: 2733200

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

• Solubility: Chloroform; Water
• Apperance: Off-White Low Melting Solid
• Melting Point: 68-78 °C; 69-71 °C(lit.); 71°C; 71-78°C
• Optical Rotation: [α]20/D -31°, c = 0.5 in H2O; [α]20/D -33±2°, c = 1% in H2O; -33 (c=1 in water)
• Hydrophobicity(logP): 0.265

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: Hygroscopic; IRRITANT; Irritant/Air Sensitive/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon/Hygroscopic; Irritant/Hygroscopic/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; ≥99.0% (AT); 95%; 95+%; 98%; 98+%
• Grade: puriss.
• Salt Data: HCl
• Empirical Formula (Hill Notation): C6H11NO2 · HCl

DETAILS

MP Biomedicals - 02156380

Hydrochloride
Crystalline

Sigma Aldrich - 287067

Packaging
1, 5, 25 g in glass bottle