tert-butyl N-(3-iodopyridin-4-yl)carbamate

• ChemBase ID: 66456
• Molecular Formular: C10H13IN2O2
• Molecular Mass: 320.12689
• Monoisotopic Mass: 320.00217567
• SMILES: c1c(c(ccn1)NC(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccncc1I
• InChI: InChI=1S/C10H13IN2O2/c1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: FFJIDTLUJQCVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-iodopyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-iodopyridin-4-yl)carbamate
• Synonyms: N-Boc-4-Amino-3-iodopyridine; 4-(tert-Butoxycarbonylamino)-3-iodopyridine; tert-Butyl (3-iodo-4-pyridyl)carbamate; 4-(Boc-amino)-3-iodopyridine; (3-IODO-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER; 4-(Boc-氨基)-3-碘吡啶

Database IDs

• CAS Number: 211029-67-3
• MDL Number: MFCD04973409
• PubChem SID: 162032194
• PubChem CID: 10903275

CALCULATED PROPERTIES

• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.2532215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5920458
• LogD (pH = 7.4): 2.59543
• Log P: 2.595479
• Molar Refractivity: 67.5558 cm^3
• Polarizability: 25.787106 Å^3

PROPERTIES

Physical Property

• Melting Point: 79-83°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%; 98%