Basic information
- CAS
5098-11-3- Standard SMILES
N#Cc1[nH]cnc1N- InChIKey
XEPBRDBFOSKYCF-UHFFFAOYSA-N- Molecular formula
- C4H4N4
- Average molar mass
- 108.1 g/mol
- Monoisotopic mass
- 108.04359613
Names & identifiers
- Preferred name
- 5-amino-1H-imidazole-4-carbonitrile
- IUPAC
- 4-amino-1H-imidazole-5-carbonitrile
- English name
- 5-Amino-1H-imidazol-4-carbonitrile
- Molecular formula
- C4H4N4
- Molecular weight
- 108.1
Names & synonyms
5-Amino-1H-imidazole-4-carbonitrileNSC 139091DTXSID90198980EINECS 225-816-6RefChem:532055DTXCID50121471225-816-65098-11-34-Amino-1H-imidazole-5-carbonitrile5-Amino-1H-imidazol-4-carbonitrile5-aminoimidazole-4-carbonitrile5-Cyano-4-aminoimidazole
Show more names
5-amino-3H-imidazole-4-carbonitrilee-4-carbonitriL4-Cyano-5-amino-1H-imidazole
4(5)-Amino-1H-imidazole-5(4)-carbonitrile4-Amino-5-cyanoimidazole5-Amino-4-cyanoimidazole1H-Imidazole-4-carbonitrile, 5-amino-4-Aminoimidazole-5-carbonitrileImidazole-4-carbonitrile, 5-amino-4-amino-5-imidazolecarbonitrile4(5)-Amino-5(4)-cyanoimidazole
Database identifiers
- CAS
5098-11-3- PubChem CID
- 78777
- DTXSID
DTXSID90198980- UNII
- CW63KV6YGG
- EC Number
- 225-816-6
- Nikkaji
- J80.953E
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 78.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 123
Physicochemical properties
- Melting point
- 131 °C · 131°C
- Boiling point
- 557.7 · 557.7±35.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 9.79 · 9.79±0.10(Predicted)
- color
- Off-White to Pale Yellow
- InChI
- InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)
- InChIKey
- XEPBRDBFOSKYCF-UHFFFAOYSA-N
- SMILES
- C1NC(N)=C(C#N)N=1
- CAS DataBase Reference
- 5098 · 5098-11-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- wgk
- 3
- ridadr
- 3439
- hs_code
- 2933.29.9000
- risk_code
- 23/24/25-41-22-37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 22-36/37/39-45-39-26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H318
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
Chemistry & industry
Suppliers100 total
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Hubei Lidu New Material Technology Co., Ltd+86-19307248857 +86-19307248857 · [email protected]
环生美森医药技术（山东）有限公司0531-88762217 18301471076 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
51 records
Compound notes
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