(2R,3R)-2,3-dihydroxybutanedioic acid 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol hydrate

• ChemBase ID: 150177
• Molecular Formular: C12H19NO10
• Molecular Mass: 337.27996
• Monoisotopic Mass: 337.10089581
• SMILES: c1cc(c(cc1[C@@H](CN)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.NC[C@H](c1ccc(c(c1)O)O)O.O
• InChI: InChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;1-,2-;/m11./s1
• InChIKey: LNBCGLZYLJMGKP-PYYOGZMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol hydrate
• IUPAC Traditional name: (S)-noradrenaline L(+)-tartaric acid hydrate
• Synonyms: α-(Aminomethyl)-3,4-dihydroxybenzyl alcohol L-bitartrate; Norepinephrine L-bitartrate hydrate; α-(氨基甲基)-3,4-二羟基苄醇 L-酒石酸氢盐; L-去甲肾上腺素酒石酸氢盐 水合物

Database IDs

• CAS Number: 339091-66-6
• EC Number: 200-095-0
• MDL Number: MFCD00150957
• PubChem SID: 162244338; 24864458
• PubChem CID: 71311448

CALCULATED PROPERTIES

• Acid pKa: 9.500885
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.0654356
• LogD (pH = 7.4): -1.8244592
• Log P: -0.6835134
• Molar Refractivity: 44.4557 cm^3
• Polarizability: 17.37873 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]27/D +12°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 99%
• Linear Formula: (HO)2C6H3CH(CH2NH2)OH·C4H6O6 · xH2O

DETAILS

Sigma Aldrich - 392480

Packaging
1 g in glass bottle