2-[4-(3-Hydroxypropyl)piperazin-1-yl]nicotinic acid

HCID 20031998

Notes Reactions

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Basic information

CAS: 111855-52-8
Standard SMILES: O=C(O)c1cccnc1N1CCN(CCCO)CC1
InChIKey: IAORHHNTYRMLCP-UHFFFAOYSA-N
Molecular formula: C13H19N3O3
Average molar mass: 265.31 g/mol
Monoisotopic mass: 265.14264148

Names & identifiers

Preferred name: 2-[4-(3-Hydroxypropyl)piperazin-1-yl]nicotinic acid
IUPAC: 2-[4-(3-hydroxypropyl)piperazin-1-yl]pyridine-3-carboxylic acid

Names & synonyms

SCHEMBL10552484IAORHHNTYRMLCP-UHFFFAOYSA-NDTXSID2011754282-[4-(3-hydroxypropyl)piperazin-1-yl]nicotinic acid2-[4-(3-Hydroxypropyl)-1-piperazinyl]-3-pyridinecarboxylic acid2-[4-(3-hydroxypropyl)piperazin-1-yl]pyridine-3-carboxylic acid111855-52-8

Database identifiers

CAS: 111855-52-8
PubChem CID: 20031998
DTXSID: DTXSID201175428

Properties

Computed structural properties

XLogP: -2
Topological polar surface area: 76.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 293

Related reactions

2 records

New reaction record

HRID 191978As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 231770As productuspto-grants-1989_07

Compound notes

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