Basic information
- CAS
698-29-3- Standard SMILES
Cc1ncc(C#N)c(N)n1- InChIKey
YBPNIILOUYAGIF-UHFFFAOYSA-N- Molecular formula
- C6H6N4
- Average molar mass
- 134.14 g/mol
- Monoisotopic mass
- 134.05924621
Names & identifiers
- Preferred name
- 4-Amino-2-methylpyrimidine-5-carbonitrile
- IUPAC
- 4-amino-2-methylpyrimidine-5-carbonitrile
- English name
- 4-Amino-2-methylpyrimidine-5-carbonitrile
- Molecular formula
- C6H6N4
- Molecular weight
- 134.14
Names & synonyms
4-Amino-2-methylpyrimidine-5-carbonitrileEINECS 211-814-2DTXSID90220093NSC 459EC 211-814-2RefChem:517687DTXCID90142584211-814-2698-29-34-Amino-5-cyano-2-methylpyrimidine4-Amino-2-methyl-5-pyrimidinecarbonitrile5-Pyrimidinecarbonitrile, 4-amino-2-methyl-
Show more names
PynitrileBUTTPARK 27\08-632-methyl-4-amino-5-cyanopyrimidine2-methyl-4-aminopyrimidine-5-nitrile2-Methyl-4-aminopyrimidine-5-carbonitrile
MFCD00084875EH6ED3UPV9rel-trans-SilandrinNSC459NSC-4595-CYANO-4-AMINO-2-METHYLPYRIMIDINE4-amino-2-methyl-pyrimidine-5-carbonitrile148812-29-7
Database identifiers
- CAS
698-29-3- PubChem CID
- 69682
- DTXSID
DTXSID90220093- UNII
- EH6ED3UPV9
- EC Number
- 211-814-2
- Nikkaji
- J38.366J
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 249 °C · 249 °C
- Boiling point
- 315.6 · 315.6±27.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- DMSO, Ethanol, Methanol
- pka
- 3 · 3.00±0.10(Predicted)
- form
- Powder
- color
- Pale yellow
- Water Solubility
- Slightly soluble in water (6.4 g/L at 25°C). Soluble in dimethyl sulfoxide, ethanol and methanol.
- InChI
- InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)
- InChIKey
- YBPNIILOUYAGIF-UHFFFAOYSA-N
- SMILES
- C1(C)=NC=C(C#N)C(N)=N1
- CAS DataBase Reference
- 698 · 698-29-3(CAS DataBase Reference)
- FDA UNII
- 6 ED3UPV9 · EH6ED3UPV9
- UNSPSC Code
- 12352200 · 12352200
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 4-amino-2-methylpyrimidine-5-carbonitrile (EC: 211-814-2)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 1
- hs_code
- 2933599590
- risk_code
- 22-37/38-41
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H315-H319-H332-H335
- REACH Registrations
Chemistry & industry
Applications
Uses4-Amino-5-cyano-2-methylpyrimidine is used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
6 records
Compound notes
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