(3aS,4R,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol

• ChemBase ID: 150096
• Molecular Formular: C9H13BrO4
• Molecular Mass: 265.10112
• Monoisotopic Mass: 263.9997209
• SMILES: CC1(O[C@H]2[C@@H]([C@@H](C=C([C@H]2O1)Br)O)O)C
• Canonical SMILES: O[C@@H]1C=C(Br)[C@@H]2[C@H]([C@@H]1O)OC(O2)(C)C
• InChI: InChI=1S/C9H13BrO4/c1-9(2)13-7-4(10)3-5(11)6(12)8(7)14-9/h3,5-8,11-12H,1-2H3/t5-,6-,7-,8+/m1/s1
• InChIKey: UGCLVZMHFRQWFL-XUTVFYLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4R,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
• IUPAC Traditional name: (3aS,4R,5R,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
• Synonyms: [3aS-(3aα,4α,5α,7aα)]-7-Bromo-3a,4,5,7a-tetrahydro-2,2-dimethyl-1,3-benzodioxole-4,5-diol; [3aS-(3aα,4α,5α,7aα)]-7-溴-3a,4,5,7a-四氢-2,2-二甲基-1,3-苯并二茂-4,5-二醇

Database IDs

• CAS Number: 130669-72-6
• MDL Number: MFCD01863540
• PubChem SID: 24872552; 162244258
• PubChem CID: 10106894

CALCULATED PROPERTIES

• Acid pKa: 12.968499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10977156
• LogD (pH = 7.4): 0.109770395
• Log P: 0.10977157
• Molar Refractivity: 53.9098 cm^3
• Polarizability: 21.224762 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-124 °C(lit.)
• Optical Rotation: [α]22/D -10°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H13BrO4

DETAILS

Sigma Aldrich - 490350

Packaging
500 mg in glass bottle