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85612-59-5 molecular structure
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(2R)-3-phenylpropane-1,2-diamine

ChemBase ID: 176631
Molecular Formular: C9H14N2
Molecular Mass: 150.22086
Monoisotopic Mass: 150.11569846
SMILES and InChIs

SMILES:
c1ccccc1C[C@H](CN)N
Canonical SMILES:
NC[C@@H](Cc1ccccc1)N
InChI:
InChI=1S/C9H14N2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9H,6-7,10-11H2/t9-/m1/s1
InChIKey:
CXFFQOZYXJHZNJ-SECBINFHSA-N

Cite this record

CBID:176631 http://www.chembase.cn/molecule-176631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-phenylpropane-1,2-diamine
IUPAC Traditional name
(2R)-3-phenylpropane-1,2-diamine
Synonyms
(R)-3-Phenyl-1,2-propanediamine
(2R)-3-Phenyl-1,2-propanediamine
CAS Number
85612-59-5
PubChem SID
164232541
PubChem CID
12699299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P336075 external link Add to cart
PubChem 12699299 external link
Data Source Data ID Price
TRC
P336075 external link Add to cart Please log in.
Data Source Data ID
PubChem 12699299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.722924  LogD (pH = 7.4) -1.5486293 
Log P 0.6504587  Molar Refractivity 46.9064 cm3
Polarizability 18.877962 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Clear Colourless to Pale Yellow Oil expand Show data source
Boiling Point
66-75°C / ~0.1-0.5 Torr expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P336075 external link
An antibacterial agent.

REFERENCES

REFERENCES

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  • • Brunner, H., et al.: Eur. J. Med. Chem., 25, 35 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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