methyl 2-amino-6-chlorobenzoate

• ChemBase ID: 289874
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O=C(OC)c1c(Cl)cccc1N
• Canonical SMILES: COC(=O)c1c(N)cccc1Cl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,10H2,1H3
• InChIKey: BXRYSXCIRIKKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-chlorobenzoate
• IUPAC Traditional name: methyl 2-amino-6-chlorobenzoate
• Synonyms: Methyl 2-amino-6-chlorobenzoate

Database IDs

• CAS Number: 41632-04-6
• PubChem SID: 180675405
• PubChem CID: 592849

CALCULATED PROPERTIES

• Acid pKa: 18.659363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.401803
• LogD (pH = 7.4): 2.401841
• Log P: 2.4018414
• Molar Refractivity: 47.5885 cm^3
• Polarizability: 17.824944 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%