Basic information
- Standard SMILES
Nc1cc(=O)[nH]c(N)n1- InChIKey
SWELIMKTDYHAOY-UHFFFAOYSA-N- Molecular formula
- C4H6N4O
- Average molar mass
- 126.12 g/mol
- Monoisotopic mass
- 126.05416083
Names & identifiers
- Preferred name
- 2-Aminoisocytosine
- IUPAC
- 2,4-diamino-1H-pyrimidin-6-one
- English name
- 4-Pyrimidinol, 2,6-diamino- (9CI)
- Molecular formula
- C4H6N4O
- Molecular weight
- 126.12
Names & synonyms
Show more names
Database identifiers
- CAS
100643-27-4、143504-99-8、56-06-4、6020-53-7- PubChem CID
- 135408763
- DTXSID
DTXSID4049038- ChEMBL
CHEMBL1255934- ChEBI
CHEBI:195830- UNII
- EDH7CNS75I
- EC Number
- 200-254-4、816-082-3
- Nikkaji
- J41.153A
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Physicochemical properties
- Boiling point
- 524 · 524.0±53.0 °C(Predicted)
- Density
- 1.599 · 1.599±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 10.85 · 10.85±0.10(Predicted)
- InChI
- InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
- InChIKey
- SWELIMKTDYHAOY-UHFFFAOYSA-N
- SMILES
- C1(N)=NC(N)=CC(O)=N1
- FDA UNII
- 7 CNS75I · EDH7CNS75I
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 9.8% (12 of 123) of reports.
Warning
H400 (86.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (86.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 123 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 12 of 123 reports by companies.;There are 6 notifications provided by 111 of 123 reports by companies with hazard statement code(s).;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
Regulatory Information
Chemical: 4(3H)-Pyrimidinone, 2,6-diamino-;Specific Information Requirement: Obligations to provide information apply. These obligations are:;1. A person introducing this chemical must tell us in writing within 28 calendar days if any of the following circumstances have occurred in relation to their introduction (importation or manufacture):;a. the concentration of the chemical in PVC pipes exceeds 0.3%;b. significant migration rate occurs from PVC pipes into water (e.g. exceeding EFSA limit);2. A person who introduces this chemical must tell us in writing within 28 calendar days if they become aware of any of the following circumstances, namely, that since the assessment under the Industrial Chemicals (Notification and Assessment) Act 1989:;a. the function or use of the chemical has changed, or is likely to change, significantly;;b. the amount of the chemical being introduced has increased, or is likely to increase, significantly;;c. in the case of a chemical not manufactured, or proposed to be manufactured, in Australia at the time of the assessmentâit has begun to be manufactured in Australia;;d. the method of manufacture of the chemical in Australia has changed, or is likely to change, in a way that may result in an increased risk of an adverse effect of the chemical on occupational health and safety, public health or the environment;;e. additional information has become available to the person as to an adverse effect of the chemical on occupational health and safety, public health or the environment.
Regulation (EC) No 1935/2004 (amended)
Status: Active Update: 15-01-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16733
2,6-diamino-4-pyrimidinol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Aquatic Acute 1 (86.2%);Aquatic Chronic 1 (86.2%)
Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (100%)
Regulatory information
Regulatory Information
Chemical: 4(3H)-Pyrimidinone, 2,6-diamino-;Specific Information Requirement: Obligations to provide information apply. These obligations are:;1. A person introducing this chemical must tell us in writing within 28 calendar days if any of the following circumstances have occurred in relation to their introduction (importation or manufacture):;a. the concentration of the chemical in PVC pipes exceeds 0.3%;b. significant migration rate occurs from PVC pipes into water (e.g. exceeding EFSA limit);2. A person who introduces this chemical must tell us in writing within 28 calendar days if they become aware of any of the following circumstances, namely, that since the assessment under the Industrial Chemicals (Notification and Assessment) Act 1989:;a. the function or use of the chemical has changed, or is likely to change, significantly;;b. the amount of the chemical being introduced has increased, or is likely to increase, significantly;;c. in the case of a chemical not manufactured, or proposed to be manufactured, in Australia at the time of the assessmentâit has begun to be manufactured in Australia;;d. the method of manufacture of the chemical in Australia has changed, or is likely to change, in a way that may result in an increased risk of an adverse effect of the chemical on occupational health and safety, public health or the environment;;e. additional information has become available to the person as to an adverse effect of the chemical on occupational health and safety, public health or the environment.
Regulation (EC) No 1935/2004 (amended)
Status: Active Update: 15-01-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16733
2,6-diamino-4-pyrimidinol: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
Uses4-Pyrimidinol, 2,6-diamino- (9CI) is mainly used in pharmaceutical research and development for impurity control and content determination of drugs such as minoxidil, and is also a key intermediate in the synthesis of pyrimidine drugs, pesticides and dyes.
Suppliers21 total
Related reactions
Linked notes
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