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54121-11-8 molecular structure
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2-[(6-chloropyridazin-3-yl)(methyl)amino]ethan-1-ol

ChemBase ID: 124869
Molecular Formular: C7H10ClN3O
Molecular Mass: 187.6268
Monoisotopic Mass: 187.05123964
SMILES and InChIs

SMILES:
n1nc(ccc1N(CCO)C)Cl
Canonical SMILES:
CN(c1ccc(nn1)Cl)CCO
InChI:
InChI=1S/C7H10ClN3O/c1-11(4-5-12)7-3-2-6(8)9-10-7/h2-3,12H,4-5H2,1H3
InChIKey:
AGFLCLGTMCOTFP-UHFFFAOYSA-N

Cite this record

CBID:124869 http://www.chembase.cn/molecule-124869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(6-chloropyridazin-3-yl)(methyl)amino]ethan-1-ol
IUPAC Traditional name
2-[(6-chloropyridazin-3-yl)(methyl)amino]ethanol
Synonyms
2-((6-chloropyridazin-3-yl)(methyl)amino)ethanol
2-[(6-chloro-3-pyridazinyl)(methyl)amino]ethanol
CAS Number
54121-11-8
MDL Number
MFCD11641693
PubChem SID
162219222
PubChem CID
12237589

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12237589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.577092  H Acceptors
H Donor LogD (pH = 5.5) 0.612228 
LogD (pH = 7.4) 0.61242217  Log P 0.6124247 
Molar Refractivity 50.6649 cm3 Polarizability 17.83604 Å3
Polar Surface Area 49.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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