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154321-60-5 molecular structure
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4-(thiophen-2-yl)pyrimidin-2-amine

ChemBase ID: 42415
Molecular Formular: C8H7N3S
Molecular Mass: 177.22628
Monoisotopic Mass: 177.03606824
SMILES and InChIs

SMILES:
n1c(nccc1c1sccc1)N
Canonical SMILES:
Nc1nccc(n1)c1cccs1
InChI:
InChI=1S/C8H7N3S/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H,(H2,9,10,11)
InChIKey:
IXOUSLAWDHODKH-UHFFFAOYSA-N

Cite this record

CBID:42415 http://www.chembase.cn/molecule-42415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(thiophen-2-yl)pyrimidin-2-amine
IUPAC Traditional name
4-(thiophen-2-yl)pyrimidin-2-amine
Synonyms
4-(2-Thienyl)-2-pyrimidinamine
4-(thiophen-2-yl)pyrimidin-2-amine
4-(Thien-2-yl)pyrimidin-2-amine
2-Amino-4-(thien-2-yl)pyrimidine
CAS Number
154321-60-5
MDL Number
MFCD03001297
PubChem SID
162047178
PubChem CID
2764407

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.401468  H Acceptors
H Donor LogD (pH = 5.5) 1.7070233 
LogD (pH = 7.4) 1.7097839  Log P 1.7098192 
Molar Refractivity 49.0228 cm3 Polarizability 19.29073 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185 - 187°C expand Show data source
187 - 190 °C expand Show data source
187-190°C expand Show data source
Hydrophobicity(logP)
1.68 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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