(1S,2R)-2-(diethylamino)-1-phenylpropan-1-ol hydrochloride

• ChemBase ID: 139546
• Molecular Formular: C13H22ClNO
• Molecular Mass: 243.77288
• Monoisotopic Mass: 243.13899201
• SMILES: CCN(CC)[C@H](C)[C@H](c1ccccc1)O.Cl
• Canonical SMILES: CCN([C@@H]([C@H](c1ccccc1)O)C)CC.Cl
• InChI: InChI=1S/C13H21NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11,13,15H,4-5H2,1-3H3;1H/t11-,13-;/m1./s1
• InChIKey: KOCKBNBCNQXAJH-LOCPCMAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-(diethylamino)-1-phenylpropan-1-ol hydrochloride
• IUPAC Traditional name: (1S,2R)-2-(diethylamino)-1-phenylpropan-1-ol hydrochloride
• Synonyms: (1S,2R)-2-Diethylamino-1-phenyl-1-propanol hydrochloride; (+)-N,N-Diethylnorephedrine hydrochloride; (1S,2R-2-二乙氨基-1-苯基-1-丙醇 盐酸盐; (+)-N,N-二乙基去甲麻黄碱 盐酸盐

Database IDs

• MDL Number: MFCD06411698
• PubChem SID: 162233794; 24889673
• PubChem CID: 16218765

CALCULATED PROPERTIES

• Acid pKa: 13.8813095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9466643
• LogD (pH = 7.4): 0.40433174
• Log P: 2.4144986
• Molar Refractivity: 64.4792 cm^3
• Polarizability: 25.39163 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (AT)
• Empirical Formula (Hill Notation): C13H21NO · HCl

DETAILS

Sigma Aldrich - 92494

Packaging
1 g in poly tube