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82769-76-4 molecular structure
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(3S)-3-amino-3-phenylpropan-1-ol

ChemBase ID: 294173
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
OCC[C@H](N)c1ccccc1
Canonical SMILES:
OCC[C@@H](c1ccccc1)N
InChI:
InChI=1S/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1
InChIKey:
SEQXIQNPMQTBGN-VIFPVBQESA-N

Cite this record

CBID:294173 http://www.chembase.cn/molecule-294173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-phenylpropan-1-ol
IUPAC Traditional name
(3S)-3-amino-3-phenylpropan-1-ol
Synonyms
(S)-3-Amino-3-phenylpropan-1-ol
CAS Number
82769-76-4
PubChem SID
180679704
PubChem CID
2734520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD6964 Please log in.
Data Source Data ID
PubChem 2734520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.912958  H Acceptors
H Donor LogD (pH = 5.5) -2.448951 
LogD (pH = 7.4) -1.4352784  Log P 0.5286391 
Molar Refractivity 45.3593 cm3 Polarizability 18.008772 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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