(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol; nitric acid

• ChemBase ID: 138528
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: C[C@@H]([C@@H](c1ccccc1)O)NC.[N+](=O)(O)[O-]
• Canonical SMILES: [O-][N+](=O)O.CN[C@H]([C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C10H15NO.HNO3/c1-8(11-2)10(12)9-6-4-3-5-7-9;2-1(3)4/h3-8,10-12H,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1
• InChIKey: ZROFUTKRIXNIBI-GNAZCLTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol; nitric acid
• IUPAC Traditional name: acid, nitric; ephedrine
• Synonyms: (1R,2S)-(-)-α-(1-Methylaminoethyl)benzyl alcohol nitrate; (1R,2S)-(-)-Ephedrine nitrate; (1R,2S)-(-)-α-(1-甲基氨乙基)苄醇硝酸盐; (1R,2S)-(-)-硝酸麻黄碱

Database IDs

• CAS Number: 81012-98-8
• EC Number: 279-658-8
• MDL Number: MFCD00012627
• PubChem SID: 24888507; 162232783
• PubChem CID: 16218615

CALCULATED PROPERTIES

• Acid pKa: 13.889531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8580045
• LogD (pH = 7.4): -0.7786886
• Log P: 1.3178347
• Molar Refractivity: 49.6873 cm^3
• Polarizability: 19.85273 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128 °C(lit.)
• Optical Rotation: [α]21/D -31°, c = 5 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: C6H5CH[CH(NHCH3)CH3]OH·HNO3

DETAILS

Sigma Aldrich - 860395

Packaging
25 g in glass bottle