CAS 5413-85-4 5-Amino-4,6-dichloropyrimidine (HCID 79434)

Names & identifiers

Preferred name: 5-Amino-4,6-dichloropyrimidine
IUPAC: 4,6-dichloropyrimidin-5-amine
English name: 5-Amino-4,6-dichloropyrimidine
Molecular formula: C4H3Cl2N3
Molecular weight: 163.99

Names & synonyms

5-Amino-4,6-dichloropyrimidine5413-85-45-Pyrimidinamine, 4,6-dichloro-4,6-Dichloro-5-pyrimidinamineNSC 7851EINECS 226-503-7AI3-52090DTXSID6063850RefChem:101955DTXCID9041609NIGDWBHWHVHOAD-UHFFFAOYSA-N4,6-dichloropyrimidin-5-amine

Show more names

5-AMino-4AKOS 91433TIMTEC-BB SBB0039205-Amino-4,6-dichloro4,6-dichloro-5-pyrimidinamin5-AMINO-4,6-DICHLOROPYFIMIDINE

4,6-Dichloro-5-aminopyrimidine4,6-Dichloropyrimidin-5-ylamineMFCD000061084,6-dichloro-pyrimidin-5-ylaminePyrimidine, 5-amino-4,6-dichloro-4,6-dichloropyrimidine-5-ylamineNSC7851Tenofovir Impurity 292

Database identifiers

CAS: 5413-85-4
PubChem CID: 79434
DTXSID: DTXSID6063850
ChEMBL: CHEMBL2151974
EC Number: 226-503-7
Nikkaji: J150.039B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 89.8

Physicochemical properties

Melting point: 145 · 145-148 °C (lit.)
Boiling point: 270.44 °C · 270.44°C (rough estimate)
Density: 1.6662 · 1.6662 (rough estimate)
refractive index: 1.63 · 1.6300 (estimate)
storage temp.: 2 · 2-8°C
solubility: slightly soluble
pka: -3.01 · -3.01±0.26(Predicted)
form: Crystals or Powder
color: Yellow-brown
Water Solubility: slightly soluble
Sensitive: Moisture Sensitive
BRN: 126885 · 126885
InChI: 1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2
InChIKey: NIGDWBHWHVHOAD-UHFFFAOYSA-N
SMILES: Nc1c(Cl)ncnc1Cl
CAS DataBase Reference: 5413 · 5413-85-4(CAS DataBase Reference)
NIST Chemistry Reference: 5 · 5-Amino-4,6-dichloropyrimidine(5413-85-4)
EPA Substance Registry System: 5 · 5-Pyrimidinamine, 4,6-dichloro- (5413-85-4)
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 · 26-36-24/25
WGK Germany: 3 · 3
F: 10 · 10-21
TSCA: TSCA listed
HS Code: 29335995 · 29335995
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 49 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

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29335995
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-24/25
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

Uses & manufacturing

General Manufacturing Information5-Pyrimidinamine, 4,6-dichloro-: INACTIVE

Applications · 2 items

UsesAn intermediate in the production of many biological inhibitors.

Uses5-Amino-4,6-dichloropyrimidine was used in the synthesis of:oxepane ring containing monocyclic, conformationally restricted bicyclic and spirocyclic nucleosidesconformationally locked bicyclo[2.2.1]heptane/oxa-bicyclo[3.2.1]octane nucleosidesN(7)-substituted purineschiral derivatives of (+)-erythro-9-(2-hydroxy-3-nonyl)adenine9-alkyl-6-substituted-purine analogs, potent anticonvulsant agentspyrimido-oxazepines in a three-step process with microwave heating at 150°C

Upstream & downstream products

Upstream raw materials

Downstream products

4,5-Diaminopyrimidine 5-Pyrimidinamine, 1,4,5,6-tetrahydro-2-(5-AMINO-6-CHLORO-PYRIMIDIN-4-YLAMINO)-ETHANOL 6-CHLORO-N4-(4-CHLOROPHENYL)-4,5-PYRIMIDINEDIAMINE 4-(5-AMINO-6-CHLORO-4-PYRIMIDINYL)-1-PIPERAZINECARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER 6-chloro-N4-ethylpyrimidine-4,5-diamine (R)-1-((5-aMino-6-chloropyriMidin-4-yl)aMino)propan-2-ol 4-CHLORO-6-HYDRAZINO-PYRIMIDIN-5-YLAMINE

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海恩氟佳科技有限公司15800445152 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Related reactions

133 records

New reaction record

HRID 22697As reactantuspto-grants-2005_02

HRID 60186As reactantuspto-grants-2016_09

HRID 60193As reactantuspto-grants-2016_09

HRID 60196As reactantuspto-grants-2016_09

HRID 93269As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 93539As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 101555As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 103824As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

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Basic information