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28143-91-1 molecular structure
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(1S,2R)-2-amino-1-phenylpropane-1,3-diol

ChemBase ID: 303653
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@@H]([C@@H](CO)N)O
Canonical SMILES:
OC[C@H]([C@H](c1ccccc1)O)N
InChI:
InChI=1S/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9+/m1/s1
InChIKey:
JUCGVCVPNPBJIG-BDAKNGLRSA-N

Cite this record

CBID:303653 http://www.chembase.cn/molecule-303653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R)-2-amino-1-phenylpropane-1,3-diol
IUPAC Traditional name
(1S,2R)-2-amino-1-phenylpropane-1,3-diol
Synonyms
(1S,2S)-(+)-2-Amino-1-phenyl-1,3-propanediol
(1S,2S)-(+)-2-氨基-1-苯基-1,3-丙二醇
CAS Number
28143-91-1
EC Number
248-867-6
MDL Number
MFCD00004503

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.787586  H Acceptors
H Donor LogD (pH = 5.5) -3.0153573 
LogD (pH = 7.4) -1.5908278  Log P -0.16165563 
Molar Refractivity 46.4564 cm3 Polarizability 18.610327 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
112-115°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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