2-Aminoisocytosine

HCID 135408763CAS 100643-27-4

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

2,4-Diamino-6-hydroxypyrimidine56-06-4100643-27-42,6-diaminopyrimidin-4(3H)-one143504-99-82,6-Diamino-1H-pyrimidin-4-one4(1H)-Pyrimidinone, 2,6-diamino-2,6-Diamino-4-hydroxypyrimidine2,6-Diamino-4(1H)-pyrimidinone2-Aminoisocytosine2,6-Diamino-4-pyrimidinol4(3H)-pyrimidinone, 2,6-diamino-
Show more names
Minoxidil Impurity F4-Pyrimidinol, 2,6-diamino-2,4-diaMino-6(1H)-pyriMidone4-Pyrimidinol, 2,6-diamino- (9CI)4-Pyrimidinol, 2,6-diamino- (9CI) ISO 9001:2015 REACH
2,6-Diamino-4(3H)-pyrimidinoneDTXSID4049038NSC 9302NSC 44914NSC 680818EINECS 200-254-4AI3-52085NSC-9302

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

Experimental & physicochemical properties

Melting Point286 °C
Physical DescriptionSolid

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

Safety & regulation

GHS classification

GHS Classification · 6 items

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 · 4 items

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 assessment—it 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 · 2 items

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 · 4 items

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 assessment—it 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

General Manufacturing Information4(3H)-Pyrimidinone, 2,6-diamino-: ACTIVE
Applications · 1 item

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

毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]

Related reactions

9 records

Linked notes

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