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Home> Encyclopedia >   /  Dyestuff Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediate
6-Amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione structure
6-Amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione structure

6-Amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Iupac Name:6-amino-1,3-dimethylpyrimidine-2,4-dione
CAS No.: 6642-31-5
Molecular Weight:155.157
Modify Date.: 2022-11-29 02:51
Introduction:

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1. Names and Identifiers
1.1 Name
6-Amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
1.2 Synonyms

1,3-DIMETHYL-2,6-DIOXO-4-AMINOTETRAHYDROPYRIMIDINE 1,3-DIMETHYL-4-AMINOURACIL 1,3-DIMETHYL-6-AMINOURACIL 2,4(1H,3H)-Pyrimidinedione, 6-amino-1,3-dimethyl- 4-Amino-1,3-dimethyl-2,6-pyrimidinedione 4-Amino-1,3-dimethyluracil 4-AMINO-1,3-DIMETHYLURACIL FOR SYNTHESIS 6-Amino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione 6-Amino-1,3-dimethyl-2,4-pyrimidinedione 6-AMINO-1,3-DIMETHYLPYRIMIDINE-2,4(1H,3H)-DIONE 6-amino-1,3-dimethylpyrimidine-2,4-dione 6-AMINO-1,3-DIMETHYLURACIL 6-Amino-1,3-dimethyluracil��6-Amino-1,3-dimethyl-2,4(1h,3h)-dione 6-AMINO-1,3-DIMETHYLURICIL AURORA KA-4912 EINECS 229-662-0 MFCD00006552 N,N-Dimethyl-6-aminouracil NSC 15492 Uracil, 6-amino-1,3-dimethyl-

1.3 CAS No.
6642-31-5
1.4 CID
81152
1.5 EINECS(EC#)
229-662-0
1.6 Molecular Formula
C6H9N3O2 (isomer)
1.7 Inchi
InChI=1S/C6H9N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,7H2,1-2H3
1.8 InChkey
VFGRNTYELNYSKJ-UHFFFAOYSA-N
1.9 Canonical Smiles
CN1C(=CC(=O)N(C1=O)C)N
1.10 Isomers Smiles
CN1C(=CC(=O)N(C1=O)C)N
2. Properties
2.1 Density
1.288
2.1 Melting point
295℃
2.1 Boiling point
243.1 oC at 760 mmHg
2.1 Refractive index
1.55
2.1 Flash Point
100.8 oC
2.1 Precise Quality
155.06900
2.1 PSA
70.02000
2.1 logP
-0.75260
2.1 Solubility
6g/l
2.2 Appearance
DryPowder
2.3 Color/Form
Powder
2.4 PH
6.9 (100g/l, H2O, 20℃)
2.5 pKa
5.17±0.70(Predicted)
2.6 Water Solubility
7.06g/L(25 oC)
3. Use and Manufacturing
3.1 Methods of Manufacturing
Cyanoacetic acid and dimethyl urea are heated and condensed with the participation of acetic anhydride to generate dimethyl cyanoacetyl urea, which is then cyclized under alkaline conditions.
4. Safety and Handling
4.1 Hazard Codes
Xn
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S22;S26;S36/37/39
4.1 Hazard Declaration
H302
4.1 Caution Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P501
4.1 WGK Germany
1
4.1 RTECS
YQ8755000
4.1 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YQ8755000
CHEMICAL NAME :
Uracil, 6-amino-1,3-dimethyl-
CAS REGISTRY NUMBER :
6642-31-5
BEILSTEIN REFERENCE NO. :
0144390
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C6-H9-N3-O2
MOLECULAR WEIGHT :
155.18
WISWESSER LINE NOTATION :
T6NVNVJ A1 C1 EZ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRMCE8 Farmaco. (Societa Chimica Italiana, Corso Strada Nova, 86, Casella Postale 227, 27100 Pavia, Italy) V.44- 1989- Volume(issue)/page/year: 45,223,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04375
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Storage Conditions
Cyanoacetic acid and dimethyl urea are heated and condensed with the participation of acetic anhydride to generate dimethyl cyanoacetyl urea, which is then cyclized under alkaline conditions.
9.1 Mesh Entry Terms
6-amino-1,3-dimethyl uracil
9.2 Production
100,000 - 500,000 lb
9.3 Manufacturing Info
All other chemical product and preparation manufacturing|2,4(1H,3H)-Pyrimidinedione, 6-amino-1,3-dimethyl-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
10. Computational chemical data
  • Molecular Weight: 155.157g/mol
  • Molecular Formula: C6H9N3O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: -1.1
  • Exact Mass: 155.069476538
  • Monoisotopic Mass: 155.069476538
  • Complexity: 246
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 66.6
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACACBgAQDAANAAACIACFSUACAAAAAAgAAAAAIAECAAAAAAAAAAAAIByIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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