2-(3-Amino-2,4,6-triiodophenyl)pentanoic acid
Basic information
- CAS
23217-86-9- Standard SMILES
CCCC(C(=O)O)c1c(I)cc(I)c(N)c1I- InChIKey
QTPSBMKJBKPOTM-UHFFFAOYSA-N- Molecular formula
- C11H12I3NO2
- Average molar mass
- 570.93 g/mol
- Monoisotopic mass
- 570.8002
Names & identifiers
- Preferred name
- 2-(3-Amino-2,4,6-triiodophenyl)pentanoic acid
- IUPAC
- 2-(3-amino-2,4,6-triiodophenyl)pentanoic acid
- English name
- 2-(3-Amino-2,4,6-triiodophenyl)valeric acid
- Molecular weight
- 0
Names & synonyms
23217-86-92-(3-amino-2,4,6-triiodophenyl)pentanoic acidDTXSID60945903RefChem:1061049DTXCID8013742022-(3-Amino-2,4,6-triiodophenyl)valeric acidBRN 3035512Valeric acid, 2-(3-amino-2,4,6-triiodophenyl)-
Database identifiers
- CAS
23217-86-9- PubChem CID
- 211495
- DTXSID
DTXSID60945903- Nikkaji
- J49.624C
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Density
- 2.2567 · 2.2567 (estimate)
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 2100 mg/kg JMCMAR 13,559,70
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
- Toxicity
- LD50 orl-mus: 2100 mg/kg JMCMAR 13,559,70
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Related reactions
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Compound notes
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