(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 3-chloroprop-1-en-1-ol

• ChemBase ID: 138755
• Molecular Formular: C9H17ClO7
• Molecular Mass: 272.68008
• Monoisotopic Mass: 272.06628056
• SMILES: C(/C=C/O)Cl.C(C1[C@H](C(C(C(O1)O)O)O)O)O
• Canonical SMILES: OCC1OC(O)C(C([C@@H]1O)O)O.ClC/C=C/O
• InChI: InChI=1S/C6H12O6.C3H5ClO/c7-1-2-3(8)4(9)5(10)6(11)12-2;4-2-1-3-5/h2-11H,1H2;1,3,5H,2H2/t2?,3-,4?,5?,6?;/m1./s1
• InChIKey: LXLFLTLTIRTMCL-HQRBSJHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 3-chloroprop-1-en-1-ol
• IUPAC Traditional name: (5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 3-chloroprop-1-en-1-ol
• Synonyms: β-Cyclodextrin/epichlorohydrin copolymer; β-环糊精/环氧氯丙烷共聚物

Database IDs

• CAS Number: 25655-42-9
• PubChem SID: 162233006
• PubChem CID: 71310176

CALCULATED PROPERTIES

• Acid pKa: 11.298101
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• Molar Refractivity: 35.9234 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 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