bis((1S,2R)-2-(methylamino)-1-phenylpropan-1-ol) hydrate

• ChemBase ID: 137942
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C[C@H]([C@H](c1ccccc1)O)NC.C[C@H]([C@H](c1ccccc1)O)NC.O
• Canonical SMILES: CN[C@@H]([C@H](c1ccccc1)O)C.CN[C@@H]([C@H](c1ccccc1)O)C.O
• InChI: InChI=1S/2C10H15NO.H2O/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;/h2*3-8,10-12H,1-2H3;1H2/t2*8-,10-;/m11./s1
• InChIKey: ZNGSVRYVWHOWLX-LMDBBIMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1S,2R)-2-(methylamino)-1-phenylpropan-1-ol) hydrate
• IUPAC Traditional name: bis((1S,2R)-2-(methylamino)-1-phenylpropan-1-ol) hydrate
• Synonyms: (1S,2R)-(+)-α-(1-Methylaminoethyl)benzyl alcohol; (1S,2R)-(+)-Ephedrine hemihydrate; (1S,2R)-(+)-α-(1-甲基氨基乙基)苄醇; (1S,2R)-(+)-麻黄碱 半水合物

Database IDs

• CAS Number: 144429-10-7
• EC Number: 206-293-3
• PubChem SID: 162232202; 24859040
• PubChem CID: 16212010

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: 39-43 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]19/D +40.5°, c = 5 in 1 M HCl

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H5CH[CH(NHCH3)CH3]OH · 1/2H2O