2-N-(propan-2-yl)pyridine-2,3-diamine

• ChemBase ID: 49355
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(NC(C)C)ncccc1N
• Canonical SMILES: CC(Nc1ncccc1N)C
• InChI: InChI=1S/C8H13N3/c1-6(2)11-8-7(9)4-3-5-10-8/h3-6H,9H2,1-2H3,(H,10,11)
• InChIKey: UJMMDSXBFLGSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(propan-2-yl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-isopropylpyridine-2,3-diamine
• Synonyms: N2-Isopropyl-2,3-pyridinediamine

Database IDs

• CAS Number: 24188-40-7
• MDL Number: MFCD08692138
• PubChem SID: 162054118
• PubChem CID: 21818971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51406515
• LogD (pH = 7.4): 0.5723516
• Log P: 0.7672661
• Molar Refractivity: 48.2762 cm^3
• Polarizability: 17.233515 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false