Basic information
- Standard SMILES
Cc1ncnc(C)c1C(=O)O- InChIKey
SBJRXHBKPCHGQY-UHFFFAOYSA-N- Molecular formula
- C7H8N2O2
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.0585775
Names & identifiers
- Preferred name
- 4,6-Dimethylpyrimidine-5-carboxylic acid
- IUPAC
- 4,6-dimethylpyrimidine-5-carboxylic acid
- English name
- 4,6-Dimethylpyrimidine-5-carboxylic acid
- Molecular formula
- C7H8N2O2
- Molecular weight
- 152.15
Names & synonyms
Show more names
Database identifiers
- CAS
157335-93-8- PubChem CID
- 14922222
- DTXSID
DTXSID40565466- EC Number
- 802-216-8
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 63.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Boiling point
- 319.7 · 319.7±37.0 °C(Predicted)
- Density
- 1.257 · 1.257±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 0.78 · 0.78±0.32(Predicted)
- Appearance
- White to off-white Solid
- CAS DataBase Reference
- 157335 · 157335-93-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2933599590 · 2933599590
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral];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];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, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 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
- 2933599590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses4,6-Dimethylpyrimidine-5-carboxylic acid is a pharmaceutical intermediate compound used in the preparation of macrocyclic broad-spectrum antibiotics.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Related reactions
Linked notes
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