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

ChemBase ID: 149698
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-/m0/s1
InChIKey:
JUCGVCVPNPBJIG-IUCAKERBSA-N

Cite this record

CBID:149698 http://www.chembase.cn/molecule-149698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-amino-1-phenylpropane-1,3-diol
IUPAC Traditional name
(1S,2S)-2-amino-1-phenylpropane-1,3-diol
Synonyms
L-(+)-threo-2-Amino-1-phenyl-1,3-propanediol
(1S,2S)-(+)-2-Amino-1-phenyl-1,3-propanediol
L-threo-(+)-2-Amino-1-phenyl-1,3-propanediol
(1S,2S)-(+)-1-Phenyl-2-amino-1,3-propanediol
(2S,3S)-3-Phenylpropane-2-amine-1,3-diol
(S,S)-2-Amino-1-phenyl-1,3-propanediol
L-threo-1-Phenyl-2-amino-1,3-propanediol
(1S,2S)-(+)-2-Amino-1-phenyl-1,3-propanediol
L-(+)-苏-2-氨基-1-苯基-1,3-丙二醇
(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
Beilstein Number
2804071
PubChem SID
24851227
162243860
PubChem CID
119881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 119881 external link

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)
Melting Point
109-113 °C(lit.) expand Show data source
Optical Rotation
[α]25/D +37°, c = 1 in 1 M HCl 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
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH(OH)CH(NH2)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 186546 external link
Packaging
5 g in glass bottle
Application
Precursor to chiral 2-oxazolines.1 Auxiliary for the preparation of chiral 2-oxazolines from carboxylic acid derivatives.2
Toronto Research Chemicals - A626050 external link
(1S,2S)-(+)-2-Amino-1-phenyl-1,3-propanediol is a compound belonging to the chiral amino alchohol group which are used as emulsifying agents in dry-cleaning soaps, wax removers, cosmetics, paints and insecticides. (1S,2S)-(+)-2-Amino-1-phenyl-1,3-propane

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Scheers, E.M. et al.: ALTA Alt. Lab. Anim., 30, 309 (2002)
  • • Szulc, Z.M. et al.: Bioorg. Med. Chem., 16, 1015 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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