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552-79-4 molecular structure
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(1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol

ChemBase ID: 128513
Molecular Formular: C11H17NO
Molecular Mass: 179.25878
Monoisotopic Mass: 179.13101417
SMILES and InChIs

SMILES:
O[C@H](c1ccccc1)[C@@H](N(C)C)C
Canonical SMILES:
O[C@@H]([C@@H](N(C)C)C)c1ccccc1
InChI:
InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1
InChIKey:
FMCGSUUBYTWNDP-ONGXEEELSA-N

Cite this record

CBID:128513 http://www.chembase.cn/molecule-128513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol
IUPAC Traditional name
N-methylephedrine
Synonyms
[R-(R*,S*)]-α-[1-(Dimethylamino)ethyl]benzenemethanol
(1R,2S)-(-)-N-Methylephedrine
(-)-(1R,2S)-2-Dimethylamino-1-phenylpropanol
(-)-N-Methylephedrine
(1R,2S)-(-)-2-Dimethylamino-1-phenylpropanol
(-)-N-Methylephedrine
N-Methyl-L-ephedrine
N-Methylephedrine
(-)-(1R,2S)-2-二甲基氨基-1-苯丙醇
(-)-N-甲基麻黄碱
[R-(R*,S*)]-α-[1-(二甲基氨基)乙基]苯甲醇
(1R,2S)-(-)-N-甲基麻黄碱
(1R,2S)-(-)-2-二甲基氨基-1-苯丙醇
(-)-N-甲基麻黄碱
CAS Number
552-79-4
EC Number
209-022-7
MDL Number
MFCD00004504
Beilstein Number
3031197
PubChem SID
24854088
24885010
162222820
PubChem CID
64782
Chemspider ID
58315
Unique Ingredient Identifier
60VH42A1KJ
Wikipedia Title
N-Methylephedrine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.882206  H Acceptors
H Donor LogD (pH = 5.5) -1.4248142 
LogD (pH = 7.4) 0.22741346  Log P 1.7008827 
Molar Refractivity 54.982 cm3 Polarizability 21.698908 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Readily soluble in water expand Show data source
Melting Point
85-88 °C expand Show data source
86-88 °C(lit.) expand Show data source
87-87.5 °C
192 °C (HCl)
expand Show data source
Optical Rotation
[α]20/D -30±2°, c = 4.5% in methanol expand Show data source
[α]21/D -29.2°, c = 5 in methanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (NT) expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Linear Formula
C6H5CH(OH)CH(CH3)N(CH3)2 expand Show data source
Empirical Formula (Hill Notation)
C11H17NO expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 235210 external link
Packaging
1, 5 g in glass bottle
Application
Resolving agent. Precursor to chiral supporting electrolytes, phase-transfer catalysts, and reducing agents.1,2
Sigma Aldrich - 66893 external link
Other Notes
Sales restrictions may apply

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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