3-iodo-2-methoxy-6-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 51615
• Molecular Formular: C10H13IN2O
• Molecular Mass: 304.12749
• Monoisotopic Mass: 304.00726105
• SMILES: c1(c(nc(cc1)N1CCCC1)OC)I
• Canonical SMILES: COc1nc(ccc1I)N1CCCC1
• InChI: InChI=1S/C10H13IN2O/c1-14-10-8(11)4-5-9(12-10)13-6-2-3-7-13/h4-5H,2-3,6-7H2,1H3
• InChIKey: VVYWZZZAYVLBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methoxy-6-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 3-iodo-2-methoxy-6-(pyrrolidin-1-yl)pyridine
• Synonyms: 3-Iodo-2-methoxy-6-(pyrrolidin-1-yl)pyridine; 3-Iodo-2-methoxy-6-(pyrrolidin-1-yl)pyridine

Database IDs

• CAS Number: 1228666-06-5
• MDL Number: MFCD15530287
• PubChem SID: 162056378
• PubChem CID: 46318152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.228886
• LogD (pH = 7.4): 3.229594
• Log P: 3.229603
• Molar Refractivity: 66.3234 cm^3
• Polarizability: 24.92609 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H13IN2O

DETAILS

Sigma Aldrich - ADE000804

Other Notes
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