bis((1S,2S)-2-(methylamino)-1-phenylpropan-1-ol); sulfuric acid

• ChemBase ID: 139058
• Molecular Formular: C20H32N2O6S
• Molecular Mass: 428.54288
• Monoisotopic Mass: 428.19810775
• SMILES: C[C@@H]([C@H](c1ccccc1)O)NC.C[C@@H]([C@H](c1ccccc1)O)NC.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CN[C@H]([C@H](c1ccccc1)O)C.CN[C@H]([C@H](c1ccccc1)O)C
• InChI: InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10+;/m00./s1
• InChIKey: CAVQBDOACNULDN-NRCOEFLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1S,2S)-2-(methylamino)-1-phenylpropan-1-ol); sulfuric acid
• IUPAC Traditional name: bis(pseudoephedrine); sulfuric acid
• Synonyms: α-(1-Methylaminoethyl)benzyl alcohol sulfate; (1S,2S)-(+)-Pseudoephedrine sulfate salt; α-(1-甲氨基乙基)苄醇硫酸酯; (1S,2S)-(+)-伪麻黄碱 硫酸盐

Database IDs

• CAS Number: 7460-12-0
• EC Number: 231-243-2
• MDL Number: MFCD00013144
• PubChem SID: 162233309
• PubChem CID: 9802673

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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-179 °C(lit.)
• Optical Rotation: [α]25/D +48°, c = 0.8 in ethanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H32N2O6S