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1189997-37-2 molecular structure
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2-N-(2H9)butyl-6-chloro-4-N-cyclopropyl-1,3,5-triazine-2,4-diamine

ChemBase ID: 163202
Molecular Formular: C10H16ClN5
Molecular Mass: 241.72054
Monoisotopic Mass: 241.10942322
SMILES and InChIs

SMILES:
n1c(nc(nc1NCCCC)NC1CC1)Cl
Canonical SMILES:
CCCCNc1nc(Cl)nc(n1)NC1CC1
InChI:
InChI=1S/C10H16ClN5/c1-2-3-6-12-9-14-8(11)15-10(16-9)13-7-4-5-7/h7H,2-6H2,1H3,(H2,12,13,14,15,16)
InChIKey:
YFGASWJWPJLFPJ-UHFFFAOYSA-N

Cite this record

CBID:163202 http://www.chembase.cn/molecule-163202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-N-(2H9)butyl-6-chloro-4-N-cyclopropyl-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
2-N-(2H9)butyl-6-chloro-4-N-cyclopropyl-1,3,5-triazine-2,4-diamine
Synonyms
2-(n-Butyl-d9-amino)-4-chloro-6-cyclopropylamino-1,3,5-triazine
CAS Number
1189997-37-2
PubChem SID
162257337
PubChem CID
45038495

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B690342 external link Add to cart
PubChem 45038495 external link
Data Source Data ID Price
TRC
B690342 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.271797  H Acceptors
H Donor LogD (pH = 5.5) 2.8547523 
LogD (pH = 7.4) 2.8568473  Log P 2.8568742 
Molar Refractivity 69.3846 cm3 Polarizability 24.139387 Å3
Polar Surface Area 62.73 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
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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