4-(5-Octylpyrimidin-2-YL)benzoic acid

HCID 19083613

Notes Reactions

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Basic information

CAS: 123020-87-1
Standard SMILES: CCCCCCCCc1cnc(-c2ccc(C(=O)O)cc2)nc1
InChIKey: OUMYUIKKTOVBQF-UHFFFAOYSA-N
Molecular formula: C19H24N2O2
Average molar mass: 312.4 g/mol
Monoisotopic mass: 312.18377801

Names & identifiers

Preferred name: 4-(5-Octylpyrimidin-2-YL)benzoic acid
IUPAC: 4-(5-octylpyrimidin-2-yl)benzoic acid
English name: 4-(5-Octyl-2-pyrimidinyl)-benzoic acid
Molecular weight: 0

Names & synonyms

4-(5-OCTYLPYRIMIDIN-2-YL)BENZOIC ACID123020-87-14-(5-Octyl-2-pyrimidinyl)-benzoic acid4-(5-OCTYL-PYRIMIDIN-2-YL)-BENZOIC ACIDSCHEMBL5687511DTXSID50597910OUMYUIKKTOVBQF-UHFFFAOYSA-N4-(5-octyl-2-pyrimidinyl)benzoic acid

Database identifiers

CAS: 123020-87-1
PubChem CID: 19083613
DTXSID: DTXSID50597910
Nikkaji: J2.773.597E

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 63.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 23
Formal charge: 0
Complexity: 332

Related reactions

4 records

New reaction record

HRID 154666As productAs reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 345741As reactantuspto-grants-1991_10

HRID 962358As reactantuspto-grants-1998_06

HRID 2317236As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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