(1R,2S)-2-(dibutylamino)-1-phenylpropan-1-ol

• ChemBase ID: 146618
• Molecular Formular: C17H29NO
• Molecular Mass: 263.41826
• Monoisotopic Mass: 263.22491455
• SMILES: CCCCN(CCCC)[C@@H](C)[C@@H](c1ccccc1)O
• Canonical SMILES: CCCCN([C@H]([C@@H](c1ccccc1)O)C)CCCC
• InChI: InChI=1S/C17H29NO/c1-4-6-13-18(14-7-5-2)15(3)17(19)16-11-9-8-10-12-16/h8-12,15,17,19H,4-7,13-14H2,1-3H3/t15-,17-/m0/s1
• InChIKey: BRRGNOFUBFINSX-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-(dibutylamino)-1-phenylpropan-1-ol
• IUPAC Traditional name: (1R,2S)-2-(dibutylamino)-1-phenylpropan-1-ol
• Synonyms: N,N-Dibutyl-L-(+)-norephedrine; (1R,2S)-(+)-2-(Dibutylamino)-1-phenyl-1-propanol; (+)-DBNE; (1R,2S)-2-Dibutylamino-1-phenyl-1-propanol; N,N-Dibutyl-L-norephedrine; N,N-二丁基-L-(+)-去甲麻黄素; (1R,2S)-(+)-2-(二丁氨基)-1-苯基-1-丙醇; (1R,2S)-2-二丁氨基-1-苯基-1-丙醇; N,N-二丁基-L-去甲麻黄素

Database IDs

• CAS Number: 115651-77-9
• MDL Number: MFCD00142689
• Beilstein Number: 5337383
• PubChem SID: 24865427; 162240812
• PubChem CID: 9903376

CALCULATED PROPERTIES

• Acid pKa: 13.882132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.886536
• LogD (pH = 7.4): 1.7764721
• Log P: 4.3486805
• Molar Refractivity: 82.7292 cm^3
• Polarizability: 32.77797 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121 °C/0.1 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.94 g/mL at 25 °C(lit.); 0.944 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.410; n20/D 1.501(lit.)
• Optical Rotation: [α]20/D +21°, c = 2 in chloroform; [α]20/D +24±1°, c = 2% in hexane

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC); 97%
• Grade: purum
• Linear Formula: [CH3(CH2)3]2NCH(CH3)CH(C6H5)OH
• Empirical Formula (Hill Notation): C17H29NO

DETAILS

Sigma Aldrich - 407135

Packaging
1, 5 g in glass bottle