Basic information
- CAS
591-54-8- Standard SMILES
Nc1ccncn1- InChIKey
OYRRZWATULMEPF-UHFFFAOYSA-N- Molecular formula
- C4H5N3
- Average molar mass
- 95.1 g/mol
- Monoisotopic mass
- 95.04834716
Overview
Pyrimidin-4-amine is an aminopyrimidine.
Names & identifiers
- Preferred name
- 4-Aminopyrimidine
- IUPAC
- pyrimidin-4-amine
- English name
- 4-Aminopyrimidine
- Molecular formula
- C4H5N3
- Molecular weight
- 95.1
Names & synonyms
4-Aminopyrimidine591-54-84-PyrimidinaminePyrimidin-4-ylamineBU3262X8CZNSC-401236DTXSID10207841RefChem:97884DTXCID60130332625-620-4pyrimidin-4-amine6-Aminopyrimidine
Show more names
Aminopyrimidinepyrimidin-4-amine analogue4-1H-PYRIMIDINIMINE4-AMINOPYRIMIDINE 98%
4-PyrimidineaminePyrimidine, 4-amino-163133-86-6Pyrimidin-4(1H)-imineMFCD000061124-Amino pyrimidine3,4-Dihydro-4-iminopyrimidine4(1H)-Pyrimidinimine (9CI)
Database identifiers
- CAS
591-54-8- PubChem CID
- 68958
- DTXSID
DTXSID10207841- ChEMBL
CHEMBL302453- ChEBI
CHEBI:38616- UNII
- BU3262X8CZ
- EC Number
- 625-620-4
- Nikkaji
- J79.680H
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 54.9
Experimental & physicochemical properties
LogP-0.25
Physicochemical properties
- Melting point
- 154 · 154-156 °C (lit.)
- Boiling point
- 167.6 °C · 167.6°C (rough estimate)
- Density
- 1.1031 · 1.1031 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Crystals or Powder
- pka
- 5.71 · 5.71(at 20℃)
- color
- White to slightly beige
- Water Solubility
- Slightly soluble in water.
- λmax
- 273 nm · 273nm(EtOH)(lit.)
- InChI
- InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)
- InChIKey
- OYRRZWATULMEPF-UHFFFAOYSA-N
- SMILES
- C1=NC=CC(N)=N1
- CAS DataBase Reference
- 591 · 591-54-8(CAS DataBase Reference)
- FDA UNII
- 3262 X8CZ · BU3262X8CZ
- NIST Chemistry Reference
- 4 · Pyrimidine, 4-amino-,(591-54-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Aminopyrimidine has been used in the preparation of 1:4-dihydro-4-imino-1-methylpyrimidine hydriodide.
General DescriptionThe consequences of one-electron oxidation and one-electron reduction were studied for 4-aminopyrimidine.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
DefinitionChEBI: Pyrimidin-4-amine is an aminopyrimidine.
Related reactions
143 records
Compound notes
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