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Benzenesulfonamide,N-[3-(2-amino-1,6-dihydro-4-methyl-6-oxo-5-pyrimidinyl)propyl]- structure
Benzenesulfonamide,N-[3-(2-amino-1,6-dihydro-4-methyl-6-oxo-5-pyrimidinyl)propyl]- structure

Benzenesulfonamide,N-[3-(2-amino-1,6-dihydro-4-methyl-6-oxo-5-pyrimidinyl)propyl]-

Iupac Name:(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CAS No.:71-00-1
Molecular Weight:155.157
1. Names and Identifiers
1.1 Name
Benzenesulfonamide,N-[3-(2-amino-1,6-dihydro-4-methyl-6-oxo-5-pyrimidinyl)propyl]-
1.2 Synonyms

17400-07-6 2-Amino-5-(benzenesulfonomidopropyl)-6-methyl-4-pyrimidinol AC1L7ERC Benzenesulfonamide,N-[3-(2-amino-1,4-dihydro-6-methyl-4-oxo-5-pyrimidinyl)propyl]- (8CI,9CI) DTXSID00309262 HE318407 n-[3-(2-amino-4-methyl-6-oxo-3h-pyrimidin-5-yl)propyl]benzenesulfonamide n-[3-(2-amino-6-methyl-4-oxo-1h-pyrimidin-5-yl)propyl]benzenesulfonamide NSC 211568 nsc211568 ZINC01749086 ZINC17040058

1.3 CAS No.
71-00-1
1.4 CID
6274
1.5 Molecular Formula
C22H46N2O7S (isomer)
1.6 Inchi
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
1.7 InChkey
HNDVDQJCIGZPNO-YFKPBYRVSA-N
1.8 Canonical Smiles
C1=C(NC=N1)CC(C(=O)O)N
1.9 Isomers Smiles
C1=C(NC=N1)C[C@@H](C(=O)O)N
2. 3D Conformer
3. Properties
3.1 Density
1.405
3.2 Melting Point
282℃
3.3 Boiling Point
475.8°C at 760 mmHg
3.4 Refractive Index
1.731
3.5 Alpha
12.4 o (C=11,6N HCL)
4. Safety and Handling
4.1 Risk Statements
22-36/37/38
4.2 Safety Statements
S24/25
4.3 Transport
25kgs
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

6. Computational chemical data
  • Molecular Weight:155.157g/mol
  • Molecular Formula:C22H46N2O7S
  • Compound Is Canonicalized:True
  • Exact Mass:155.069
  • Monoisotopic Mass:155.069
  • Complexity:151
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:92A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:1
  • 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: AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBbJkgCo ART3bAAAgC2xEqABUYG4cAiCaBJA2QGUQAAMkAJAQCC8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • L-histidine is a conditionally essential amino acid, so-called because adults generally produce adequate amounts of the substance but children quite often do not and must fill their needs through diet. Both plant and animal proteins are good sources of this amino acid, which is a building block of ...
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