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MFCD08447442 molecular structure
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5,6,7,8-tetrahydroquinazoline-2,4,6-triamine

ChemBase ID: 280148
Molecular Formular: C8H13N5
Molecular Mass: 179.22232
Monoisotopic Mass: 179.11709544
SMILES and InChIs

SMILES:
n1c(c2c(nc1N)CCC(C2)N)N
Canonical SMILES:
NC1CCc2c(C1)c(N)nc(n2)N
InChI:
InChI=1S/C8H13N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h4H,1-3,9H2,(H4,10,11,12,13)
InChIKey:
KAUXBDSAFRANGH-UHFFFAOYSA-N

Cite this record

CBID:280148 http://www.chembase.cn/molecule-280148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6,7,8-tetrahydroquinazoline-2,4,6-triamine
IUPAC Traditional name
5,6,7,8-tetrahydroquinazoline-2,4,6-triamine
Synonyms
5,6,7,8-tetrahydroquinazoline-2,4,6-triamine
MDL Number
MFCD08447442
PubChem SID
180665679
PubChem CID
10219670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87225 external link Add to cart Please log in.
Data Source Data ID
PubChem 10219670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.625795  H Acceptors
H Donor LogD (pH = 5.5) -4.1424575 
LogD (pH = 7.4) -2.980093  Log P -0.50230306 
Molar Refractivity 52.768 cm3 Polarizability 18.832174 Å3
Polar Surface Area 103.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.601 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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