(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

• ChemBase ID: 144898
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: c1cc(ccc1[C@H]([C@@H](CO)N)O)[N+](=O)[O-]
• Canonical SMILES: OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)N
• InChI: InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1
• InChIKey: OCYJXSUPZMNXEN-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
• IUPAC Traditional name: (1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol
• Synonyms: (1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol; D-(-)-threo-2-Amino-1-(p-nitrophenyl)-1,3-propanediol; Chloramphenicol base; (1R,2R)-(-)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol; D-(-)-苏-1-对硝基苯基-2-氨基-1,3-丙二醇; 氯霉素碱; (1R,2R)-(-)-2-氨基-1-(4-硝基苯基)-1,3-丙二醇

Database IDs

• CAS Number: 716-61-0
• EC Number: 211-938-7
• MDL Number: MFCD00078126
• PubChem SID: 162239110; 24891170
• PubChem CID: 69745

CALCULATED PROPERTIES

• Acid pKa: 13.587292
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0474396
• LogD (pH = 7.4): -1.5777653
• Log P: -0.22167145
• Molar Refractivity: 52.7769 cm^3
• Polarizability: 20.542435 Å^3
• Polar Surface Area: 109.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.)
• Optical Rotation: [α]25/D -30°, c = 1 in 6 M HCl

Safety Information

• RTECS: TY3100000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3259 8/PG 3

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: HOCH2CH(NH2)CH(C6H4NO2)OH

DETAILS

Sigma Aldrich - A70704

Packaging
10, 25 g in glass bottle