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58577-88-1 molecular structure
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(2R)-2-amino-3-phenylpropan-1-ol; formaldehyde

ChemBase ID: 298100
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

SMILES:
C=O.c1ccc(cc1)C[C@H](CO)N
Canonical SMILES:
OC[C@@H](Cc1ccccc1)N.O=C
InChI:
InChI=1S/C9H13NO.CH2O/c10-9(7-11)6-8-4-2-1-3-5-8;1-2/h1-5,9,11H,6-7,10H2;1H2/t9-;/m1./s1
InChIKey:
BMIQDYBJODFOQU-SBSPUUFOSA-N

Cite this record

CBID:298100 http://www.chembase.cn/molecule-298100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-phenylpropan-1-ol; formaldehyde
IUPAC Traditional name
(R)-2-amino-3-phenylpropanol; formaldehyde
Synonyms
(S)-(-)-2-Amino-3-benzyloxy-1-propanol
(S)-(-)-2-氨基-3-苄氧基-1-丙醇
CAS Number
58577-88-1
MDL Number
MFCD04112477
PubChem SID
180683631
PubChem CID
73995344

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.116403  H Acceptors
H Donor LogD (pH = 5.5) -2.221748 
LogD (pH = 7.4) -1.2180183  Log P 0.7573405 
Molar Refractivity 45.2489 cm3 Polarizability 17.932344 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3267 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P280-P303+P361+P353-P305+P351+P338-P310 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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