4-Amino-2-chloropyrimidine-5-carbonitrile

HCID 2801166CAS 94741-69-2
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1cnc(Cl)nc1N
InChIKey
WDHFCSOENXEMRC-UHFFFAOYSA-N
Molecular formula
C5H3ClN4
Average molar mass
154.56 g/mol
Monoisotopic mass
154.00462378

Names & identifiers

Preferred name
4-Amino-2-chloropyrimidine-5-carbonitrile
IUPAC
4-amino-2-chloropyrimidine-5-carbonitrile
English name
4-Amino-2-chloropyrimidine-5-carbonitrile
Molecular formula
C5H3ClN4
Molecular weight
154.56

Names & synonyms

94741-69-24-Amino-2-chloropyrimidine-5-carbonitrileDTXSID60384217RefChem:289824DTXCID80335241625-430-14-amino-2-chloro-5-pyrimidinecarbonitrile5-Pyrimidinecarbonitrile, 4-amino-2-chloro-MFCD00052343Kinome_34774-amino-2-chloro-5-pyrimidinecarbonitri?le4-amino-2-chloro-pyrimidine-5-carbonitrile
Show more names
BUTTPARK 60\40-604-amino-2-chloropyrimidine-5-nitrile4-AMINO-2-CHLOROPYRIMIDINE-5-CARBOXNITR&4-Amino-2-chloropyrimidine-5-carbonitrile ,97%4-Amino-2-chloropyrimidine-5-carbonitrile , Tech.
4-amino-2-chloro-5-cyanopyrimidineCS-W008087SB161004-amino-2-chloropyrimidin-5-carbonitrileBP-106954-amino-2-chloropyrimidine -5-carbonitrileEN300-1323925Y-5028

Database identifiers

CAS
94741-69-2
PubChem CID
2801166
DTXSID
DTXSID60384217
ChEMBL
CHEMBL1980853
EC Number
625-430-1
Nikkaji
J2.169.504A

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
75.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
0
Heavy atoms
10

Physicochemical properties

Melting point
200 °C · 200 °C (dec.) (lit.)
Boiling point
435 · 435.0±30.0 °C(Predicted)
Density
1.53 · 1.53±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C(protect from light)
solubility
DMF, DMSO, Methanol, Water
pka
-0.68 · -0.68±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk
3
ridadr
UN3439
hs_code
29335990
risk_code
22-37/38-41-43
Signal word
Danger

Chemistry & industry

Applications

Uses4-Amino-2-chloropyrimidine-5-carbonitrile is a potential substituent in the synthesis of anti-anxiety, anti-depressant and anti-psychotic agents.

Upstream & downstream products

Suppliers50 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]

Related reactions

31 records
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Linked notes

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