CAS 42823-46-1|4-carbamimidamidobenzoic acid hydrochloride|4-guanidinobenzoic acid hydrochloride|N-(4-Carboxyphenyl)guanidine hydrochloride|@4-guanidinobenzoic acid hydrochloride|4-GUANIDINOBENZOIC ...

General Information

Structure

Molecular Formula

C₈H₁₀ClN₃O₂

Molecular Mass

215.6369

Exact Mass

215.04615426

Charge

InChI

InChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H

InChIKey

YETFLAUJROGBMC-UHFFFAOYSA-N

Canonic Smiles

NC(=N)Nc1ccc(cc1)C(=O)O.Cl

Isomeric Smiles

N(C(=N)N)c1ccc(cc1)C(=O)O.Cl

Calculated Properties

JChem

Acid pKa

4.022888

H Acceptors

H Donor

LogD (pH = 5.5)

-1.0518633

LogD (pH = 7.4)

-1.0407994

Log P

-1.0406762

Molar Refractivity

59.448

Polarizability

17.535412

Polar Surface Area

99.2

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

4-carbamimidamidobenzoic acid hydrochloride

Synonyms

N-(4-Carboxyphenyl)guanidine hydrochloride4-GUANIDINOBENZOIC ACID HYDROCHLORIDE对胍基苯甲酸盐酸盐4-胍基苯甲酸盐酸盐p-Guanidinobenzoic Acid Hydrochloride4-[(Aminoiminomethyl)amino]benzoic Acid Hydrochloride4-Guanidinobenzoic Acid Hydrochloride Salt4-Guanidobenzoic acid hydrochloride4-Guanidinobenzoic acid hydrochloride

IUPAC Traditional name

4-guanidinobenzoic acid hydrochloride @4-guanidinobenzoic acid hydrochloride

Names and Identifiers

Registration numbers

EC Number

CAS Number

Beilstein Number

MDL Number