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2153-98-2 molecular structure
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(1S,2S)-2-amino-1-phenylpropan-1-ol hydrochloride

ChemBase ID: 132194
Molecular Formular: C9H14ClNO
Molecular Mass: 187.66656
Monoisotopic Mass: 187.07639175
SMILES and InChIs

SMILES:
C[C@@H]([C@H](c1ccccc1)O)N.Cl
Canonical SMILES:
O[C@@H](c1ccccc1)[C@@H](N)C.Cl
InChI:
InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9+;/m0./s1
InChIKey:
DYWNLSQWJMTVGJ-DKXTVVGFSA-N

Cite this record

CBID:132194 http://www.chembase.cn/molecule-132194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-amino-1-phenylpropan-1-ol hydrochloride
IUPAC Traditional name
cathine hydrochloride
Synonyms
threo-2-Amino-1-hydroxy-1-phenyl propane hydrochloride
Pseudonorephedrine hydrochloride
S,S-Norpseudoephedrine hydrochloride
Cathine hydrochloride
CAS Number
2153-98-2
EC Number
218-446-1
MDL Number
MFCD00070245
PubChem SID
24892476
162226471
PubChem CID
92920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C222 external link Add to cart Please log in.
Data Source Data ID
PubChem 92920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.896164  H Acceptors
H Donor LogD (pH = 5.5) -2.0889428 
LogD (pH = 7.4) -1.0537072  Log P 0.8852543 
Molar Refractivity 44.9127 cm3 Polarizability 18.00672 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
0.1 M HCl: soluble expand Show data source
ethanol: soluble expand Show data source
H2O: ≥20 mg/mL expand Show data source
Apperance
white solid expand Show data source
Melting Point
172-175 °C expand Show data source
Optical Rotation
[α]20/D +37.9°, c = 3 in methanol(lit.) expand Show data source
RTECS
RC9275000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Drug Control
USDEA Schedule IV; Home Office Schedule 3; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C222 external link
Biochem/physiol Actions
Anorexic; with pharmacological effects similar to those of the amphetamines.
Caution
Photosensitive

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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