(4-(4,5-Dihydro-1H-imidazol-2-yl)amino)benzoic acid

HCID 129159

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Basic information

CAS: 105958-84-7
Standard SMILES: O=C(O)c1ccc(NC2=NCCN2)cc1
InChIKey: OBROJPONABYYMT-UHFFFAOYSA-N
Molecular formula: C10H11N3O2
Average molar mass: 205.21 g/mol
Monoisotopic mass: 205.08512659

Overview

metabolite of FUT-187; structure given in first source

Names & identifiers

Preferred name: (4-(4,5-Dihydro-1H-imidazol-2-yl)amino)benzoic acid
IUPAC: 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid
English name: (4-(4,5-dihydro-1H-imidazol-2-yl)amino)benzoic acid
Molecular formula: C10H11N3O2
Molecular weight: 205.21

Names & synonyms

DIABA105958-84-7(4-(4,5-Dihydro-1H-imidazol-2-yl)amino)benzoic acidDTXSID60147440RefChem:69446DTXCID80699314-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid4-[(4,5-dihydro-1H-imidazol-2-yl)amino]benzoic acid4-((4,5-Dihydro-1H-imidazol-2-yl)amino)benzoic acidSCHEMBL8953899OBROJPONABYYMT-UHFFFAOYSA-NBenzoic acid, 4-[(4,5-dihydro-1H-imidazol-2-yl)amino]-

Database identifiers

CAS: 105958-84-7
PubChem CID: 129159
DTXSID: DTXSID60147440
Nikkaji: J523.404B

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 73.7 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 270

Physicochemical properties

Boiling point: 390.4 · 390.4±44.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
pka: 4.22 · 4.22±0.10(Predicted)

Chemistry & industry

Suppliers1 total

HONEST JOY HOLDINGS LIMITED[email protected]

Related reactions

1 records

New reaction record

HRID 1419247As reactantuspto-grants-1999_03

Compound notes

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