(2R,3S)-1,4-diaminobutane-2,3-diol dihydrochloride

• ChemBase ID: 152249
• Molecular Formular: C4H14Cl2N2O2
• Molecular Mass: 193.07216
• Monoisotopic Mass: 192.04323306
• SMILES: C([C@H]([C@H](CN)O)O)N.Cl.Cl
• Canonical SMILES: NC[C@H]([C@H](CN)O)O.Cl.Cl
• InChI: InChI=1S/C4H12N2O2.2ClH/c5-1-3(7)4(8)2-6;;/h3-4,7-8H,1-2,5-6H2;2*1H/t3-,4+
• InChIKey: DUPMJOBILZRZTB-NDXJVULZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-1,4-diaminobutane-2,3-diol dihydrochloride
• IUPAC Traditional name: (2R,3S)-1,4-diaminobutane-2,3-diol dihydrochloride
• Synonyms: meso-1,4-Diamino-2,3-butanediol dihydrochloride; 内消旋-1,4-二氨基-2,3-丁二醇 二盐酸盐

Database IDs

• CAS Number: 20182-71-2
• MDL Number: MFCD03095457
• Beilstein Number: 9506932
• PubChem SID: 162246394; 24886381
• PubChem CID: 16218442

CALCULATED PROPERTIES

• Acid pKa: 13.518223
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -8.581475
• LogD (pH = 7.4): -6.2597246
• Log P: -2.6831126
• Molar Refractivity: 29.7936 cm^3
• Polarizability: 12.417612 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~288 °C (dec.)

Safety Information

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

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C4H12N2O2 · 2HCl

DETAILS

Sigma Aldrich - 72284

Other Notes
Spacer for preparing linked dimers1,2
Packaging
500 mg in poly bottle