(5-NITRO-2-FURYL)METHYL AMINOMETHANIMIDOTHIOATE HYDROBROMIDE
- Iupac Name：(5-nitrofuran-2-yl)methyl carbamimidothioate;hydrobromide
- CAS No.: 82118-18-1
- Molecular Weight：282.112
- Modify Date.: 2024-03-21 10:41
1. Names and Identifiers
- 1.1 Name
- (5-NITRO-2-FURYL)METHYL AMINOMETHANIMIDOTHIOATE HYDROBROMIDE
- 1.2 Synonyms
(5-NITRO-2-FURYL)METHYL AMINOMETHANIMIDOTHIOATE HYDROBROMIDE (5-Nitro-2-furyl)methylaminomethanimidothioate hydrobromide (5-NITROFURAN-2-YL)METHYL CARBAMIMIDOTHIOATE HYDROBROMIDE 1-[(5-Nitro-2-furyl)methyl]thiourea hydrobromide (1:1) 2-Amidinothiomethyl-5-nitrofuran hydrobromide carbamimidothioic acid (5-nitro-2-furanyl)methyl ester hydrobromide SALOR-INT L307378-1EA Thiourea, N-[(5-nitro-2-furanyl)methyl]-, hydrobromide (1:1)
- View all
- 1.3 CAS No.
- 82118-18-1
- 1.4 CID
- 2801769
- 1.5 Molecular Formula
- C6H8BrN3O3S (isomer)
- 1.6 Inchi
- InChI=1S/C6H7N3O3S.BrH/c7-6(8)13-3-4-1-2-5(12-4)9(10)11;/h1-2H,3H2,(H3,7,8);1H
- 1.7 InChIkey
- NTIKNUAJKOAYOO-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=C(OC(=C1)[N+](=O)[O-])CSC(=N)N.Br
- 1.9 Isomers Smiles
- C1=C(OC(=C1)[N+](=O)[O-])CSC(=N)N.Br
2. Properties
- 2.1 Melting point
- 183 °C
- 2.1 Boiling point
- 366.2°C at 760 mmHg
- 2.1 Flash Point
- 175.3°C
- 2.1 Precise Quality
- 280.94700
- 2.1 PSA
- 134.13000
- 2.1 logP
- 3.59580
3. Safety and Handling
- 3.1 Hazard Codes
- Xn
- 3.1 Risk Statements
- R20/21/22;R36/37/38
- 3.1 Safety Statements
- S26;S36/37/39
- 3.1 Safety
- S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.;S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.;
5. Synthesis Route
82118-18-1Total: 3 Synthesis Route
-
|
 |
|
Literatures:
Krapivin, G. D.; Usova, E. B.; Kul'nevich, V. G.
Chemistry of Heterocyclic Compounds (New York, NY, United States), 1985 , vol. 21, # 2 p. 230
Khimiya Geterotsiklicheskikh Soedinenii, 1985 , vol. 21, # 2 p. 272
Yield: null
|
-
|
|
|
|
Literatures:
Usova, E. B.; Krapivin, G. D.; Kul'nevich, V. G.
Chemistry of Heterocyclic Compounds (New York, NY, United States), 1990 , vol. 26, # 4 p. 477 - 482
Khimiya Geterotsiklicheskikh Soedinenii, 1990 , # 4 p. 557 - 562
Yield: ~94%
|
-
|
|
|
|
Literatures:
Kazimierczuk, Zygmunt; Chalimoniuk, Malgorzata; Laudy, Agnieszka Ewa; Moo-Puc, Rosa; Cedillo-Rivera, Roberto; Starosciak, Bohdan Jerzy; Chrapusta, Stanislaw J.
Archives of Pharmacal Research, 2010 , vol. 33, # 6 p. 821 - 830
Yield: ~91%
|
7. Computational chemical data
- Molecular Weight: 282.112g/mol
- Molecular Formula: C6H8BrN3O3S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 280.94697
- Monoisotopic Mass: 280.94697
- Complexity: 218
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 134
- Heavy Atom Count: 14
- 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: 2
- CACTVS Substructure Key Fingerprint: AAADccBjMABAEAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQUAAAACASF0ACxhIBQREipAKFScwCCCgDsIhAoiAEGbMoMJjKktZuKGSDkwBEI6Ya8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8. Recommended Suppliers
-
- Tel:+86-21-62960152,61525205,61538832,61538837
-
- Products:medical and health products
- Tel:86-571-89925085
-
-
-
9. Realated Product Infomation
skype
