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147611-61-8 molecular structure
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3-amino-3-(3,4-dichlorophenyl)propan-1-ol

ChemBase ID: 813372
Molecular Formular: C9H11Cl2NO
Molecular Mass: 220.09574
Monoisotopic Mass: 219.02176934
SMILES and InChIs

SMILES:
C(CC(c1cc(c(cc1)Cl)Cl)N)O
Canonical SMILES:
OCCC(c1ccc(c(c1)Cl)Cl)N
InChI:
InChI=1S/C9H11Cl2NO/c10-7-2-1-6(5-8(7)11)9(12)3-4-13/h1-2,5,9,13H,3-4,12H2
InChIKey:
CFNAMLAVUTUGPM-UHFFFAOYSA-N

Cite this record

CBID:813372 http://www.chembase.cn/molecule-813372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(3,4-dichlorophenyl)propan-1-ol
IUPAC Traditional name
3-amino-3-(3,4-dichlorophenyl)propan-1-ol
Synonyms
3-AMINO-3-(3,4-DICHLORO-PHENYL)-PROPAN-1-OL
CAS Number
147611-61-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34823 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34823 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.912956  H Acceptors
H Donor LogD (pH = 5.5) -1.2184505 
LogD (pH = 7.4) -0.08170314  Log P 1.7367284 
Molar Refractivity 54.9689 cm3 Polarizability 21.783895 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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