(1R)-2-[(2H3)methylamino]-1-phenylpropan-1-ol hydrochloride

• ChemBase ID: 137174
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: CNC(C)[C@@H](c1ccccc1)O.Cl
• Canonical SMILES: CNC([C@@H](c1ccccc1)O)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8?,10-;/m0./s1
• InChIKey: BALXUFOVQVENIU-LQRGNCEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-[(^2H₃)methylamino]-1-phenylpropan-1-ol hydrochloride
• IUPAC Traditional name: (1R)-2-[(^2H₃)methylamino]-1-phenylpropan-1-ol hydrochloride
• Synonyms: (1R,2R)-(-)-Pseudoephedrine-N-methyl-d3 hydrochloride

Database IDs

• CAS Number: 285979-74-0
• MDL Number: MFCD01075445
• PubChem SID: 162231439; 24872625
• PubChem CID: 16213491

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: 185-188 °C(lit.)
• Optical Rotation: [α]20/D -61°, c = 1 in H2O
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: C6H5CH[CH(NHCD3)CH3]OH·HCl