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645-20-5 molecular structure
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2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride

ChemBase ID: 111637
Molecular Formular: C9H16ClN5
Molecular Mass: 229.70984
Monoisotopic Mass: 229.10942322
SMILES and InChIs

SMILES:
Cl.Nc1ncnc(NC2CCCCC2)n1
Canonical SMILES:
Nc1ncnc(n1)NC1CCCCC1.Cl
InChI:
InChI=1S/C9H15N5.ClH/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7;/h6-7H,1-5H2,(H3,10,11,12,13,14);1H
InChIKey:
MEZQYQPWXDMEHX-UHFFFAOYSA-N

Cite this record

CBID:111637 http://www.chembase.cn/molecule-111637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
IUPAC Traditional name
2-N-cyclohexyl-1,3,5-triazine-2,4-diamine hydrochloride
Synonyms
2-AMINO-4-CYCLOHEXYLAMINO-1,3,5-TRIAZINE HYDROCHLORIDE
CAS Number
645-20-5
PubChem SID
162089696
PubChem CID
25021229

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05220136 external link Add to cart Please log in.
Data Source Data ID
PubChem 25021229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.628854  H Acceptors
H Donor LogD (pH = 5.5) 1.375584 
LogD (pH = 7.4) 1.6514354  Log P 1.6564268 
Molar Refractivity 58.322 cm3 Polarizability 20.262327 Å3
Polar Surface Area 76.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05220136 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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