dimethyl({2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)amine

• ChemBase ID: 63493
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: CN(Cc1c(C)[nH]c2c1cccn2)C
• Canonical SMILES: CN(Cc1c(C)[nH]c2c1cccn2)C
• InChI: InChI=1S/C11H15N3/c1-8-10(7-14(2)3)9-5-4-6-12-11(9)13-8/h4-6H,7H2,1-3H3,(H,12,13)
• InChIKey: SBAZYDCUVATMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)amine
• IUPAC Traditional name: dimethyl({2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)amine
• Synonyms: N,N-Dimethyl(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine

Database IDs

• CAS Number: 7546-48-7
• MDL Number: MFCD13191648
• PubChem SID: 162029232
• PubChem CID: 19916801

CALCULATED PROPERTIES

• Acid pKa: 15.485964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9433702
• LogD (pH = 7.4): -0.4775372
• Log P: 1.3627555
• Molar Refractivity: 58.6326 cm^3
• Polarizability: 22.816002 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%