1-methyl-1H,2H,3H,4H,5H-azepino[2,3-b]quinolin-6-amine; 5-bromopyridine-3-carboxylic acid

• ChemBase ID: 180943
• Molecular Formular: C20H21BrN4O2
• Molecular Mass: 429.31034
• Monoisotopic Mass: 428.08478793
• SMILES: c12c(c(c3c(n1)cccc3)N)CCCCN2C.c1(C(=O)O)cc(Br)cnc1
• Canonical SMILES: CN1CCCCc2c1nc1ccccc1c2N.Brc1cncc(c1)C(=O)O
• InChI: InChI=1S/C14H17N3.C6H4BrNO2/c1-17-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(11)17;7-5-1-4(6(9)10)2-8-3-5/h2-3,6,8H,4-5,7,9H2,1H3,(H2,15,16);1-3H,(H,9,10)
• InChIKey: RECXEKJJCGUXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H,4H,5H-azepino[2,3-b]quinolin-6-amine; 5-bromopyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-2H,3H,4H,5H-azepino[2,3-b]quinolin-6-amine; 5-bromonicotinic acid

Database IDs

• PubChem SID: 164236853
• PubChem CID: 645234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0890204
• LogD (pH = 7.4): 1.2462884
• Log P: 2.9335017
• Molar Refractivity: 71.9334 cm^3
• Polarizability: 27.661497 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 5-Br-Nicotinate
• Classification: Derivatives & analogs of Natural Compounds