CAS 150452-18-9 1-(6-Chloro-4-(3,4-methylenedioxybenzyl)aminoquinazolin-2-yl)piperidine-4-carboxylic acid (HCID 5311486)

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Basic information

CAS: 150452-18-9
Standard SMILES: O=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIKey: QUUJQFQTLSFCKW-UHFFFAOYSA-N
Molecular formula: C22H21ClN4O4
Average molar mass: 440.9 g/mol
Monoisotopic mass: 440.12513283

Names & identifiers

Preferred name: 1-(6-Chloro-4-(3,4-methylenedioxybenzyl)aminoquinazolin-2-yl)piperidine-4-carboxylic acid
IUPAC: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]piperidine-4-carboxylic acid
English name: ER21355
Molecular formula: C22H21ClN4O4
Molecular weight: 440.88

Names & synonyms

1-(6-chloro-4-(3,4-methylenedioxybenzyl)aminoquinazolin-2-yl)piperidine-4-carboxylic acidRefChem:907419150452-18-9ER21355CHEMBL705691-(4-{[(1,3-dioxaindan-5-yl)methyl]amino}-6-chloroquinazolin-2-yl)piperidine-4-carboxylic acidSCHEMBL149748orb1709748QUUJQFQTLSFCKW-UHFFFAOYSA-NDTXSID301356825BDBM50059063EBC-44187

Show more names

ER21355,ER-213554-Piperidinecarboxylic acid, 1-[4-[(1,3-benzodioxol-5-ylmethyl)amino]-6-chloro-2-quinazolinyl]-

AKOS040733119CS-6797DB-126808HY-101826EN300-150784T112202- (4-Carboxypiperidino)-4- (3,4-methylenedioxybenzyl)amino-6-chloroquinazoline2-(4-carboxypiperidino)-4- (3,4-methylenedioxybenzyl)amino-6-chloroquinazoline

Database identifiers

CAS: 150452-18-9
PubChem CID: 5311486
DTXSID: DTXSID301356825

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 96.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 31
Formal charge: 0
Complexity: 635

Physicochemical properties

Boiling point: 697.3 · 697.3±65.0 °C(Predicted)
Density: 1.48 · 1.480±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: Soluble in DMSO
pka: 4.14 · 4.14±0.20(Predicted)

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 2 items

Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.