N-[(1S)-1-phenylethyl]hydroxylamine; oxalic acid

• ChemBase ID: 140792
• Molecular Formular: C10H13NO5
• Molecular Mass: 227.21392
• Monoisotopic Mass: 227.07937252
• SMILES: C[C@@H](c1ccccc1)NO.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.ON[C@H](c1ccccc1)C
• InChI: InChI=1S/C8H11NO.C2H2O4/c1-7(9-10)8-5-3-2-4-6-8;3-1(4)2(5)6/h2-7,9-10H,1H3;(H,3,4)(H,5,6)/t7-;/m0./s1
• InChIKey: GUXMGLCOBSBIKH-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-phenylethyl]hydroxylamine; oxalic acid
• IUPAC Traditional name: N-[(1S)-1-phenylethyl]hydroxylamine; oxalic acid
• Synonyms: (αR)-N-Hydroxy-α-methyl-benzenemethanamine ethanedioate salt; (S)-N-(α-Methylbenzyl)hydroxylamine oxalate salt; (αR)-N-羟基-α-甲基-苯甲胺乙二酸盐; (S)-N-(α-甲基苄基)羟胺 草酸盐

Database IDs

• CAS Number: 78798-33-1
• MDL Number: MFCD12545903
• PubChem SID: 162235032
• PubChem CID: 11954986

CALCULATED PROPERTIES

• Acid pKa: 15.647364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5913563
• LogD (pH = 7.4): 1.6237981
• Log P: 1.6242279
• Molar Refractivity: 51.2076 cm^3
• Polarizability: 16.162668 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-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

Product Information

• Purity: ≥96.0%; ≥96.0% (HPLC)
• Optical Purity: enantiomeric excess: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C8H11NO· C2H2O4

DETAILS

Sigma Aldrich - 690333

Packaging
1, 5 g in glass bottle