(2S)-2-methyl-3-(pyridin-4-yl)propan-1-amine

• ChemBase ID: 799169
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: C([C@H](Cc1ccncc1)C)N
• Canonical SMILES: NC[C@H](Cc1ccncc1)C
• InChI: InChI=1S/C9H14N2/c1-8(7-10)6-9-2-4-11-5-3-9/h2-5,8H,6-7,10H2,1H3/t8-/m0/s1
• InChIKey: DOHBWNHTMAUNTK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-3-(pyridin-4-yl)propan-1-amine
• IUPAC Traditional name: (2S)-2-methyl-3-(pyridin-4-yl)propan-1-amine
• Synonyms: (S)-2-methyl-3-(pyridin-4-yl)propan-1-amine

Database IDs

• CAS Number: 537705-84-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3789139
• LogD (pH = 7.4): -1.5414057
• Log P: 0.9795445
• Molar Refractivity: 46.2021 cm^3
• Polarizability: 18.26542 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%