2-butyl-1H-imidazole-4,5-dicarbonitrile

HCID 5260591
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Basic information

CAS
114772-25-7
Standard SMILES
CCCCc1nc(C#N)c(C#N)[nH]1
InChIKey
OUWKJJQNRUVCPN-UHFFFAOYSA-N
Molecular formula
C9H10N4
Average molar mass
174.2 g/mol
Monoisotopic mass
174.09054632

Names & identifiers

Preferred name
2-butyl-1H-imidazole-4,5-dicarbonitrile
IUPAC
2-butyl-1H-imidazole-4,5-dicarbonitrile
English name
2-Butyl-1H-imidazole-4,5-dicarbonitrile
Molecular formula
C9H10N4
Molecular weight
174.2

Names & synonyms

2-butyl-1H-imidazole-4,5-dicarbonitrile114772-25-7DTXSID80413972RefChem:258004DTXCID703648232-Butylimidazole-4,5-dicarbonitrileMFCD064961211H-Imidazole-4,5-dicarbonitrile,2-butyl-SCHEMBL795MLS0007635142-Butyl-4,5-dicyanoimidazoleCHEMBL1350335
Show more names
2-n-butyl-4,5-dicyanoimidazoleOUWKJJQNRUVCPN-UHFFFAOYSA-NHMS2706F20SBB088932AKOS005069653SMR0003368711H-Imidazole-4,5-dicarbonitrile, 2-butyl-CS-0365094

Database identifiers

CAS
114772-25-7
PubChem CID
5260591
DTXSID
DTXSID80413972
ChEMBL
CHEMBL1350335

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
76.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
13

Experimental & physicochemical properties

Solubility>26.1 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point
107 · 107-108°
HazardClass
IRRITANT

Safety & regulation

Safety data

hazard_class
IRRITANT

Chemistry & industry

Upstream & downstream products

Suppliers9 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
上海海皋科技有限公司021-57646680 18306277365 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]

Related reactions

12 records
New reaction record

Compound notes

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