Basic information
- CAS
20263-93-8- Standard SMILES
Cc1ccccc1C(OCC(=O)O)c1ccccc1- InChIKey
MYGBSFSFRKTQRM-UHFFFAOYSA-N- Molecular formula
- C16H16O3
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10994437
Overview
metabolite of orphenadrine; structure in first source
Names & identifiers
- Preferred name
- 2-Methylbenzhydryloxyacetic acid
- IUPAC
- 2-[(2-methylphenyl)-phenylmethoxy]acetic acid
- English name
- (PHENYL-O-TOLYL-METHOXY)-ACETIC ACID
- Molecular formula
- C16H16O3
- Molecular weight
- 256.3
Names & synonyms
20263-93-82-Methylbenzhydryloxyacetic acido-Methylbenzhydryloxyacetic acid((2-Methylphenyl)phenylmethoxy)acetic acidRefChem:88258(o-methyl alpha-phenylbenzyloxy)acetic acid2-(Phenyl(o-tolyl)methoxy)acetic acid2-[(2-methylphenyl)-phenylmethoxy]acetic acid[(2-methylphenyl)(phenyl)methoxy]acetic acid(o-Methyl-alpha-phenylbenzyloxy)acetic acidSCHEMBL9292114DTXSID10942381
Show more names
(PHENYL-O-TOLYL-METHOXY)-ACETIC ACIDAcetic acid, 2-[(2-methylphenyl)phenylmethoxy]-
2-(Phenyl(o-tolyl)methoxy)aceticacidAKOS022172858
Database identifiers
- CAS
20263-93-8- PubChem CID
- 193554
- DTXSID
DTXSID10942381
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 108 · 108-109 °C
- Boiling point
- 426.6 · 426.6±35.0 °C(Predicted)
- Density
- 1.165 · 1.165±0.06 g/cm3(Predicted)
- pka
- 3.26 · 3.26±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
APAC Pharmaceutical, LLC[email protected]
ARENA CHEMICAL[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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