2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]acetic acid hydrochloride

• ChemBase ID: 158433
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: C1[C@H](CN[C@@H]1CC(=O)O)O.Cl
• Canonical SMILES: O[C@H]1CN[C@@H](C1)CC(=O)O.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c8-5-1-4(7-3-5)2-6(9)10;/h4-5,7-8H,1-3H2,(H,9,10);1H/t4-,5+;/m0./s1
• InChIKey: YSPVOIKBQGMRKO-UYXJWNHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]acetic acid hydrochloride
• IUPAC Traditional name: [(2S,4R)-4-hydroxypyrrolidin-2-yl]acetic acid hydrochloride
• Synonyms: (2S,4R)-4-Hydroxy-2-pyrrolidinylacetic acid hydrochloride; L-β-Homohydroxyproline hydrochloride; (2S,4R)-4-羟基-2-吡咯烷基乙酸 盐酸盐; L-β-高羟脯氨酸 盐酸盐

Database IDs

• MDL Number: MFCD01862867
• PubChem SID: 162252569; 24845560
• PubChem CID: 16211054

CALCULATED PROPERTIES

• Acid pKa: 3.550998
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6354907
• LogD (pH = 7.4): -3.631777
• Log P: -3.631693
• Molar Refractivity: 34.0065 cm^3
• Polarizability: 13.797867 Å^3
• Polar Surface Area: 69.56 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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C6H11NO3 · HCl