methyl 4-fluoro-1-methyl-5-(phenylamino)-1H-benzo[d]imidazole-6-carboxylate

HCID 59336217CAS 1415564-48-5
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1
InChIKey
QKGGOULHLAXMCL-UHFFFAOYSA-N
Molecular formula
C16H14FN3O2
Average molar mass
299.3 g/mol
Monoisotopic mass
299.10700486

Names & identifiers

Preferred name
methyl 4-fluoro-1-methyl-5-(phenylamino)-1H-benzo[d]imidazole-6-carboxylate
IUPAC
methyl 6-anilino-7-fluoro-3-methylbenzimidazole-5-carboxylate
English name
Methyl 4-fluoro-1-Methyl-5-(phenylaMino)-1H-benzo[d]iMidazole-6-carboxylate
Molecular formula
C16H14FN3O2
Molecular weight
299.3

Names & synonyms

methyl 4-fluoro-1-methyl-5-(phenylamino)-1H-benzo[d]imidazole-6-carboxylate1415564-48-5methyl 6-anilino-7-fluoro-3-methylbenzimidazole-5-carboxylateSCHEMBL6727101CHEMBL4945569DTXSID501128995CS-M0965MFCD18782779XH0201AKOS027473730CS-13747F788945
Show more names
Triadimefon Impurity 4 (Bitertanol)
methyl 6-anilino-7-fluoro-3-methyl-benzimidazole-5-carboxylateMethyl 5-anilino-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylate1H-Benzimidazole-6-carboxylic acid, 4-fluoro-1-methyl-5-(phenylamino)-, methyl ester

Database identifiers

CAS
1415564-48-5
PubChem CID
59336217
DTXSID
DTXSID501128995
ChEMBL
CHEMBL4945569

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
56.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
22

Physicochemical properties

Boiling point
454.1 · 454.1±55.0 °C(Predicted)
Density
1.3 · 1.30±0.1 g/cm3(Predicted)
pka
3.32 · 3.32±0.10(Predicted)

Chemistry & industry

Suppliers14 total

湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
开封明仁药业有限公司0371-65741762 · [email protected]
山东轩鸿生物医药有限公司+86-0531-88801869 15090917080
湖北威德利化学试剂有限公司15871722230 · [email protected]
西安峥鎏生物科技有限公司15594552852 · [email protected]

Related reactions

3 records
New reaction record

Linked notes

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