CAS 24697-70-9 2-(4-hydroxybutyl)-1H-Isoindole-1,3(2H)-dione (HCID 11117528)

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Basic information

CAS: 24697-70-9
Standard SMILES: O=C1c2ccccc2C(=O)N1CCCCO
InChIKey: FWNCNQDIENYPDJ-UHFFFAOYSA-N
Molecular formula: C12H13NO3
Average molar mass: 219.24 g/mol
Monoisotopic mass: 219.08954328

Names & identifiers

Preferred name: 2-(4-hydroxybutyl)-1H-Isoindole-1,3(2H)-dione
IUPAC: 2-(4-hydroxybutyl)isoindole-1,3-dione
English name: 2-(4-Hydroxybutyl)-2H-isoindole-1,3-dione
Molecular formula: C12H13NO3
Molecular weight: 219.24

Names & synonyms

24697-70-92-(4-hydroxybutyl)-1H-Isoindole-1,3(2H)-dioneDTXSID60455835RefChem:252411DTXCID504066542-(4-hydroxybutyl)isoindoline-1,3-dione2-(4-hydroxybutyl)isoindole-1,3-dione1H-Isoindole-1,3(2H)-dione, 2-(4-hydroxybutyl)-MFCD00204335N-(4-hydroxybutyl)phthalimide2-(4-hydroxybutyl)-2,3-dihydro-1H-isoindole-1,3-dione2-(4-Hydroxybutyl)-2H-isoindole-1,3-dione

Show more names

1130732-(4-Hydroxybutyl)isoindoline-1,3-dion2-(4-hydroxybutyl)isodihydroindole-1，3-dione2-(4-hydroxybutyl)isoindoline-1,3-dione(WXC02811)

Amlodipine Impurity 165SCHEMBL2554681SCHEMBL7349638SCHEMBL9051904N-(4-hydroxybutyl) phthalimideFWNCNQDIENYPDJ-UHFFFAOYSA-NAKOS009560134SB64963

Database identifiers

CAS: 24697-70-9
PubChem CID: 11117528
DTXSID: DTXSID60455835

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 266

Physicochemical properties

Melting point: 48 · 48-49 °C
Boiling point: 380.1 · 380.1±25.0 °C(Predicted)
Density: 1.284 · 1.284±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 15.07 · 15.07±0.10(Predicted)
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C12H13NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h1-2,5-6,14H,3-4,7-8H2
InChIKey: FWNCNQDIENYPDJ-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1CCCCO