ethyl 3-amino-7-bromoquinoline-2-carboxylate

• ChemBase ID: 70684
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: n1c(c(cc2ccc(cc12)Br)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2cc(Br)ccc2cc1N
• InChI: InChI=1S/C12H11BrN2O2/c1-2-17-12(16)11-9(14)5-7-3-4-8(13)6-10(7)15-11/h3-6H,2,14H2,1H3
• InChIKey: UHKVUBKBFDPSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-7-bromoquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-7-bromoquinoline-2-carboxylate
• Synonyms: Ethyl 3-amino-7-bromoquinoline-2-carboxylate

Database IDs

• CAS Number: 1260807-99-5
• MDL Number: MFCD13195320
• PubChem SID: 162036397
• PubChem CID: 56965769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2668495
• LogD (pH = 7.4): 3.2668622
• Log P: 3.2668624
• Molar Refractivity: 68.7044 cm^3
• Polarizability: 27.098297 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%