MOLPORT-019-949-566
- Iupac Name：4-(3-amino-1H-1,2,4-triazol-5-yl)-1-methylpyrrolidin-2-one
- CAS No.: 1351393-97-9
- Molecular Weight：181.199
- Modify Date.: 2022-11-01 01:27
1. Names and Identifiers
- 1.1 Name
- MOLPORT-019-949-566
- 1.2 Synonyms
2-pyrrolidinone, 4-(3-amino-1H-1,2,4-triazol-5-yl)-1-methyl- 4-(3-Amino-1H-1,2,4-triazol-5-yl)-1-methylpyrrolidin-2-one 4-(5-amino-1H-1,2,4-triazol-3-yl)-1-methylpyrrolidin-2-one AK422770 AKOS015997933 AKOS025281701 ALBB-022313 bb_sc-10376 BBL033402 fch1418054 MCULE-2462306071 mfcd20502374 MOLPORT-023-280-631 STL243994 T5125 VS-12040 zx-an037899
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- 1.3 CAS No.
- 1351393-97-9
- 1.4 CID
- 60175809
- 1.5 Molecular Formula
- C7H11N5O (isomer)
- 1.6 Inchi
- InChI=1S/C7H11N5O/c1-12-3-4(2-5(12)13)6-9-7(8)11-10-6/h4H,2-3H2,1H3,(H3,8,9,10,11)
- 1.7 InChIkey
- DOXBGYKSORFFFI-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CN1CC(CC1=O)C2=NC(=NN2)N
- 1.9 Isomers Smiles
- CN1CC(CC1=O)C2=NC(=NN2)N
2. Properties
- 2.1 Density
- 1.4±0.1 g/cm3
- 2.1 Boiling point
- 520.8±60.0 °C at 760 mmHg
- 2.1 Refractive index
- 1.644
- 2.1 Flash Point
- 268.8±32.9 °C
- 2.1 logP
- -1.77
3. Computational chemical data
- Molecular Weight: 181.199g/mol
- Molecular Formula: C7H11N5O
- Compound Is Canonicalized: True
- XLogP3-AA: -1.1
- Exact Mass: 181.09635999
- Monoisotopic Mass: 181.09635999
- Complexity: 221
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 87.9
- Heavy Atom Count: 13
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBjoAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAABgAAAHgAYAAAADQDBgwQDEAdrEAAqAAMwNAAQgAuAAKAVIAE4AACACBAAyAAEAAAQHgKAAAAEAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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- Purity:99%Packing: 200kg/bag FOB
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- Time: 2022/01/01
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