Basic information
- CAS
16462-27-4- Standard SMILES
N#Cc1cnc(N)nc1N- InChIKey
OYUQCQCQLDTRHQ-UHFFFAOYSA-N- Molecular formula
- C5H5N5
- Average molar mass
- 135.13 g/mol
- Monoisotopic mass
- 135.05449518
Names & identifiers
- Preferred name
- 2,4-Diaminopyrimidine-5-carbonitrile
- IUPAC
- 2,4-diaminopyrimidine-5-carbonitrile
- English name
- 2,4-Diaminopyrimidine-5-carbonitrile
- Molecular formula
- C5H5N5
- Molecular weight
- 135.13
Names & synonyms
Show more names
Database identifiers
- CAS
16462-27-4- PubChem CID
- 282115
- DTXSID
DTXSID60300179- EC Number
- 813-877-7
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Melting point
- 318 °C · 318 °C (decomp)
- Boiling point
- 498.2 · 498.2±55.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- solubility
- DMF (Slightly, Heated), DMSO (Slightly)
- form
- Solid
- pka
- 3.93 · 3.93±0.10(Predicted)
- color
- Light Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 29335990 · 29335990
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal];H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (50%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety data
- hs_code
- 29335990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses2,4-Diaminopyrimidine-5-carbonitrile is used as an intermediate for the preparation of medicines and agrochemicals (1).
UsesIntermediate for the preparation of medicines and agrochemicals.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers76 total
Related reactions
Compound notes
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