methyl 2,5-dihydro-1H-pyrrole-2-carboxylate hydrochloride

• ChemBase ID: 133604
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: COC(=O)C1C=CCN1.Cl
• Canonical SMILES: COC(=O)C1NCC=C1.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c1-9-6(8)5-3-2-4-7-5;/h2-3,5,7H,4H2,1H3;1H
• InChIKey: LDWTUXKKNIHFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dihydro-1H-pyrrole-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2,5-dihydro-1H-pyrrole-2-carboxylate hydrochloride
• Synonyms: 3,4-Dehydro-L-proline methyl ester hydrochloride

Database IDs

• CAS Number: 51827-12-4
• MDL Number: MFCD00038999
• PubChem SID: 162227881; 24893916
• PubChem CID: 16219254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2861843
• LogD (pH = 7.4): -0.09209842
• Log P: -0.0013540897
• Molar Refractivity: 33.642 cm^3
• Polarizability: 13.117323 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C