Basic information
- CAS
108312-26-1- Standard SMILES
Cc1ccc(S(=O)(=O)n2cnc(CC(NSc3ncccc3[N+](=O)[O-])C(=O)O)c2)cc1- InChIKey
HREPATZNEVVIAA-UHFFFAOYSA-N- Molecular formula
- C18H17N5O6S2
- Average molar mass
- 463.5 g/mol
- Monoisotopic mass
- 463.06202563
Names & identifiers
- Preferred name
- 3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(3-nitropyridin-2-yl)sulfanylamino]propanoic Acid
- IUPAC
- 3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(3-nitro-2-pyridinyl)sulfanylamino]propanoic acid
- English name
- N-alpha-(3-Nitro-2-pyridinesulfenyl)-N-im-tosyl-L-histidine
- Molecular formula
- C18H17N5O6S2
- Molecular weight
- 463.49
Names & synonyms
3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(3-nitropyridin-2-yl)sulfanylamino]propanoic Acid108312-26-1Nalpha-(3-Nitro-2-pyridinesulfenyl)-N-im-tosyl-L-histidineDTXSID403987311-(4-Methylbenzene-1-sulfonyl)-N-[(3-nitropyridin-2-yl)sulfanyl]histidinena-(3-nitro-2-pyridinesulfenyl)-N-im-*tosyl-L-hisNA-(3-NITRO-2-PYRIDINESULFENYL)-N-IM-*TO SYL-L-HISTInα-(3-nitro-2-pyridinesulfenyl)-n-im-tosyl-l-histidineN-alpha-(3-Nitro-2-pyridinesulfenyl)-N-im-tosyl-L-histidineL-Histidine, 1-[(4-methylphenyl)sulfonyl]-N-[(3-nitro-2-pyridinyl)thio]-
Database identifiers
- CAS
108312-26-1- PubChem CID
- 4044580
- DTXSID
DTXSID40398731
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 735
Physicochemical properties
- Boiling point
- 738.4 · 738.4±70.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 3.1 · 3.10±0.10(Predicted)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Suppliers3 total
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
江苏洪珉药业有限公司18221292452 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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