(2S)-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 157364
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C=CC[C@@]1(CCCN1)C(=O)O.Cl
• Canonical SMILES: C=CC[C@@]1(CCCN1)C(=O)O.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c1-2-4-8(7(10)11)5-3-6-9-8;/h2,9H,1,3-6H2,(H,10,11);1H/t8-;/m1./s1
• InChIKey: DIYYEOOBZVTROL-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S)-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: α-Allyl-D-proline hydrochloride; (S)-2-Allyl-2-pyrrolidinecarboxylic acid hydrochloride; (S)-α-Allyl-proline hydrochloride; α-烯丙基-D-脯氨酸 盐酸盐; (S)-2-烯丙基-2-吡咯烷羧酸 盐酸盐; (S)-α-烯丙基脯氨酸 盐酸盐

Database IDs

• CAS Number: 129704-91-2
• MDL Number: MFCD06659238
• PubChem SID: 24845941; 162251501
• PubChem CID: 16211100

CALCULATED PROPERTIES

• Acid pKa: 2.115609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4728969
• LogD (pH = 7.4): -1.4727829
• Log P: -1.4727657
• Molar Refractivity: 41.9467 cm^3
• Polarizability: 16.539894 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• 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

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C8H13NO2 · HCl