(1R,2R)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride

• ChemBase ID: 131564
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: C[C@H]([C@@H](c1ccccc1)O)NC.Cl
• Canonical SMILES: CN[C@@H]([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+;/m1./s1
• InChIKey: BALXUFOVQVENIU-SCYNACPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride
• IUPAC Traditional name: (1R,2R)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride
• Synonyms: (+)-Pseudoephedrine hydrochloride solution; (+)-假麻黄碱 盐酸盐 溶液

Database IDs

• CAS Number: 345-78-8
• EC Number: 200-659-6
• MDL Number: MFCD01694778
• PubChem SID: 162225842
• PubChem CID: 62947

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

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 1.0 mg/mL±5% in methanol