Tabtoxinine
Basic information
- CAS
40957-88-8- Standard SMILES
NCC(O)(CCC(N)C(=O)O)C(=O)O- InChIKey
SMJOTFXGNSMOFX-UHFFFAOYSA-N- Molecular formula
- C7H14N2O5
- Average molar mass
- 206.2 g/mol
- Monoisotopic mass
- 206.09027155
Overview
structure
Names & identifiers
- Preferred name
- Tabtoxinine
- IUPAC
- 5-amino-2-(aminomethyl)-2-hydroxyhexanedioic acid
- English name
- 5-Amino-2-(aminomethyl)-2-hydroxyhexanedioic acid
- Molecular formula
- C7H14N2O5
- Molecular weight
- 206.2
Names & synonyms
Tabtoxinine40957-88-85-Amino-2-aminomethyl-2-hydroxyadipic acidHexanedioic acid, 5-amino-2-(aminomethyl)-2-hydroxy-RefChem:1870905-amino-2-(aminomethyl)-2-hydroxyhexanedioic acidSCHEMBL16431529Hexaric acid, 2-amino-5-C-(aminomethyl)-2,3,4-trideoxy-
Database identifiers
- CAS
40957-88-8- PubChem CID
- 170448
- Nikkaji
- J21.700J
Properties
Computed structural properties
- XLogP
- -7.1
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Boiling point
- 520.6 · 520.6±50.0 °C(Predicted)
- Density
- 1.487 · 1.487±0.06 g/cm3(Predicted)
- pka
- 2.33 · 2.33±0.43(Predicted)
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Related reactions
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Compound notes
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