5-Phenyl-1H-pyrrole-3-carboxaldehyde

HCID 11052090CAS 56448-22-7
Substructure searchFind similar structures

Basic information

Standard SMILES
O=Cc1c[nH]c(-c2ccccc2)c1
InChIKey
CXRIBBUJKKGAGS-UHFFFAOYSA-N
Molecular formula
C11H9NO
Average molar mass
171.19 g/mol

Names & identifiers

Preferred name
5-Phenyl-1H-pyrrole-3-carboxaldehyde
IUPAC
5-phenyl-1H-pyrrole-3-carbaldehyde
English name
5-phenyl-1H-pyrrole-3-carbaldehyde
Molecular formula
C11H9NO
Molecular weight
171.2

Names & synonyms

56448-22-75-Phenyl-1H-pyrrole-3-carboxaldehydeU82ZBS5YBKRefChem:10732245-phenyl-1H-pyrrole-3-carbaldehydeVonoprazan Impurity Z2-phenyl-4-formylpyrroleMFCD118758291H-Pyrrole-3-carboxaldehyde, 5-phenyl-Vonoprazan Impurity 285-Phenylpyrrole-3-carbaldehydeVonoprazan-7
Show more names
Vonolazan Impurity ZVonopraza Impurity AVonolazan impurity 7Vonopraza Initiator I Impurity A
Vonoprazan-003SCHEMBL1156563CXRIBBUJKKGAGS-UHFFFAOYSA-NGCA44822SB62407AS-78571SY059221DB-124059

Database identifiers

CAS
56448-22-7
PubChem CID
11052090
UNII
U82ZBS5YBK

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
32.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Boiling point
381.6 · 381.6±30.0 °C(Predicted)
Density
1.183 · 1.183±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C, stored under nitrogen
pka
15.46 · 15.46±0.50(Predicted)
Appearance
Off-white to light yellow Solid
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H312-H332
Precautionary statements
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501

Chemistry & industry

Applications

Uses5-Phenyl-1H-pyrrole-3-carbaldehyde is an impurity in the synthesis of Vonoprazan which acts as a competitive potassium acid blocker.

Upstream & downstream products

Suppliers50 total

天津始加生物医药科技有限公司15022261580 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Related reactions

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Linked notes

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