Basic information
- CAS
77595-04-1- Standard SMILES
O=[N+]([O-])c1ccc2sc(NCCCO)nc2c1- InChIKey
MPGURZXMIVWAPS-UHFFFAOYSA-N- Molecular formula
- C10H11N3O3S
- Average molar mass
- 253.28 g/mol
- Monoisotopic mass
- 253.05211221
Names & identifiers
- Preferred name
- 3-((5-Nitrobenzothiazol-2-yl)amino)propanol
- IUPAC
- 3-[(5-nitro-1,3-benzothiazol-2-yl)amino]propan-1-ol
- English name
- 3-[(5-nitrobenzothiazol-2-yl)amino]propanol
- Molecular formula
- C10H11N3O3S
- Molecular weight
- 253.27764
Names & synonyms
77595-04-1EINECS 278-731-13-((5-Nitrobenzothiazol-2-yl)amino)propanolSCHEMBL11063315DTXSID80998810NS000585083-[(5-nitro-2-benzothiazolyl)amino]-1-propanol3-[(5-Nitro-1,3-benzothiazol-2(3H)-ylidene)amino]propan-1-ol3-[(5-nitrobenzothiazol-2-yl)amino]propanol3-[(5-Nitrobenzothiazol-2-yl)amino]-1-propanol1-Propanol,3-[(5-nitro-2-benzothiazolyl)amino]-
Database identifiers
- CAS
77595-04-1- PubChem CID
- 3018735
- DTXSID
DTXSID80998810- EC Number
- 278-731-1
- Nikkaji
- J309.416B
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 274
Chemistry & industry
Suppliers2 total
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
2 records
Compound notes
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