(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(2-13C)oxane-2,4,5-triol hydrochloride

• ChemBase ID: 145969
• Molecular Formular: C6H14ClNO5
• Molecular Mass: 216.62471484
• Monoisotopic Mass: 216.05940507
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([13CH](O1)O)N)O)O)O.Cl
• Canonical SMILES: OC[C@H]1O[13CH](O)[C@@H]([C@H]([C@@H]1O)O)N.Cl
• InChI: InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1/i6+1
• InChIKey: QKPLRMLTKYXDST-GVSDTCGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(2-^1^3C)oxane-2,4,5-triol hydrochloride
• IUPAC Traditional name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(2-^1^3C)oxane-2,4,5-triol hydrochloride
• Synonyms: D-Glucosamine-1-13C hydrochloride; D葡糖胺-1-13C 盐酸盐

Database IDs

• CAS Number: 143553-09-7
• MDL Number: MFCD01321403
• PubChem SID: 24872420; 162240169
• PubChem CID: 71311197

CALCULATED PROPERTIES

• Acid pKa: 11.726975
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.5965767
• LogD (pH = 7.4): -3.9292529
• Log P: -3.039421
• Molar Refractivity: 37.5809 cm^3
• Polarizability: 15.959335 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +72°, c = 1 in H2O
• Mass Shift: M+1

Safety Information

• German water hazard class: 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 216.63 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H13NO5 · HCl

DETAILS

Sigma Aldrich - 488739

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.