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21464-51-7 molecular structure
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3-amino-3-(2-chlorophenyl)propan-1-ol

ChemBase ID: 800953
Molecular Formular: C9H12ClNO
Molecular Mass: 185.65068
Monoisotopic Mass: 185.06074169
SMILES and InChIs

SMILES:
C(CC(c1c(cccc1)Cl)N)O
Canonical SMILES:
OCCC(c1ccccc1Cl)N
InChI:
InChI=1S/C9H12ClNO/c10-8-4-2-1-3-7(8)9(11)5-6-12/h1-4,9,12H,5-6,11H2
InChIKey:
MJTCBVJNSSTRIS-UHFFFAOYSA-N

Cite this record

CBID:800953 http://www.chembase.cn/molecule-800953.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(2-chlorophenyl)propan-1-ol
IUPAC Traditional name
3-amino-3-(2-chlorophenyl)propan-1-ol
Synonyms
3-Amino-3-(2-chloro-phenyl)-propan-1-ol
CAS Number
21464-51-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17114 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17114 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.912883  H Acceptors
H Donor LogD (pH = 5.5) -1.8000774 
LogD (pH = 7.4) -0.57274854  Log P 1.1326838 
Molar Refractivity 50.1641 cm3 Polarizability 19.860003 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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