bis((1R,2S)-2-aminocyclopentane-1-carboxylic acid) hydrate dihydrochloride

• ChemBase ID: 141776
• Molecular Formular: C12H26Cl2N2O5
• Molecular Mass: 349.25124
• Monoisotopic Mass: 348.1218773
• SMILES: C1C[C@H]([C@H](C1)N)C(=O)O.C1C[C@H]([C@H](C1)N)C(=O)O.O.Cl.Cl
• Canonical SMILES: N[C@H]1CCC[C@H]1C(=O)O.N[C@H]1CCC[C@H]1C(=O)O.O.Cl.Cl
• InChI: InChI=1S/2C6H11NO2.2ClH.H2O/c2*7-5-3-1-2-4(5)6(8)9;;;/h2*4-5H,1-3,7H2,(H,8,9);2*1H;1H2/t2*4-,5+;;;/m11.../s1
• InChIKey: XAVWJWKIXZQILW-HALBYODASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1R,2S)-2-aminocyclopentane-1-carboxylic acid) hydrate dihydrochloride
• IUPAC Traditional name: bis((1R,2S)-2-aminocyclopentane-1-carboxylic acid) hydrate dihydrochloride
• Synonyms: (-)-Cispentacin hydrochloride; (1R,2S)-(-)-2-Amino-1-cyclopentanecarboxylic acid hydrochloride hemihydrate

Database IDs

• CAS Number: 128110-37-2(anhydrous)
• MDL Number: MFCD19053164
• Beilstein Number: 7627237
• PubChem SID: 162236010
• PubChem CID: 2725066

CALCULATED PROPERTIES

• Acid pKa: 4.0617466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1675172
• LogD (pH = 7.4): -2.155075
• Log P: -2.155163
• Molar Refractivity: 32.4179 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98.0-102.0% (calc. on dry substance, AT)
• Optical Purity: enantiomeric excess: ≥98.0% (GC)
• Impurities: 4.0-6.0% water
• Empirical Formula (Hill Notation): C6H11NO2 · HCl · 0.5H2O