3-(Triphenylphosphoranyl)propanoic acid

HCID 61357CAS 36626-29-6

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Basic information

Standard SMILES: O=C(O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: FLYPZWDELZKIOY-UHFFFAOYSA-O
Molecular formula: C21H20O2P+
Average molar mass: 335.4 g/mol

Names & identifiers

Preferred name: 3-(Triphenylphosphoranyl)propanoic acid
IUPAC: 2-carboxyethyl(triphenyl)phosphanium

Names & synonyms

3-(Triphenylphosphoranyl)propanoic acidNSC-841452-carboxyethyl(triphenyl)phosphoniumNCIStruc1_001378NCIStruc2_001641SCHEMBL48543carboxyethyl triphenylphosphoraneCHEMBL1354112SCHEMBL30793417NCI84145CCG-37197NCGC00013879

Show more names

NSC 84145STL058882(2-carboxyethyl)(triphenyl)phosphoniumAKOS005711531NCGC00013879-02NCGC00096989-01NCI60_041850

Database identifiers

CAS: 36626-29-6、51114-94-4
PubChem CID: 61357
ChEMBL: CHEMBL1354112
Nikkaji: J575.440B

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 1
Complexity: 345

Related reactions

6 records

New reaction record

HRID 194242As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1139310As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1222020As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1230868As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1559280As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2132010As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Linked notes

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