(2R)-piperazine-2-carboxylic acid dihydrochloride

• ChemBase ID: 69683
• Molecular Formular: C5H12Cl2N2O2
• Molecular Mass: 203.06698
• Monoisotopic Mass: 202.02758299
• SMILES: N1[C@H](CNCC1)C(=O)O.Cl.Cl
• Canonical SMILES: OC(=O)[C@@H]1NCCNC1.Cl.Cl
• InChI: InChI=1S/C5H10N2O2.2ClH/c8-5(9)4-3-6-1-2-7-4;;/h4,6-7H,1-3H2,(H,8,9);2*1H/t4-;;/m1../s1
• InChIKey: WNSDZBQLMGKPQS-RZFWHQLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-piperazine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: (2R)-piperazine-2-carboxylic acid dihydrochloride
• Synonyms: (2R)-(+)-Piperazine-2-carboxylic acid dihydrochloride; (R)-2-Piperazinecarboxylic acid dihydrochloride; (R)-(+)-Piperazine-2-carboxylic acid dihydrochloride; (R)-(+)-Piperazine-2-carboxylic acid dihydrochloride; (R)-2-哌嗪羧酸 二盐酸盐; (R)-(+)-哌嗪-2-甲酸二盐酸盐

Database IDs

• CAS Number: 126330-90-3
• MDL Number: MFCD03840829
• PubChem SID: 162035409; 24885105
• PubChem CID: 12680090

CALCULATED PROPERTIES

• Acid pKa: 1.314084
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6862261
• LogD (pH = 7.4): -3.5154152
• Log P: -3.5175667
• Molar Refractivity: 31.2787 cm^3
• Polarizability: 12.82288 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 265°C dec.
• Optical Rotation: [α]20/D +5±1°, c = 1% in H2O

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (T); 95+%; 98%
• Empirical Formula (Hill Notation): C5H10N2O2 · 2HCl

DETAILS

Sigma Aldrich - 67176

Packaging
1 g in poly tube
5 g in poly bottle