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

• ChemBase ID: 141480
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: CC(C)(C)OC(=O)Nc1ccncc1N
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccncc1N
• InChI: InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11/h4-6H,11H2,1-3H3,(H,12,13,14)
• InChIKey: UVAXTPFOVJAXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminopyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-aminopyridin-4-yl)carbamate
• Synonyms: (3-Aminopyridin-4-yl)-carbamic acid tert-butyl ester; 3-Amino-4-[(N-tert-butoxycarbonyl)amino]pyridine; 4-N-Boc-3,4-diaminopyridine; 3-Amino-4-(Boc-amino)pyridine; tert-Butyl (3-aminopyridin-4-yl)carbamate; (3-氨基吡啶-4-基)-氨基甲酸叔丁基酯; 3-氨基-4-[(N-叔丁氧羰基)氨基]吡啶; 4-N-叔丁氧羰基-3,4-二氨基吡啶; 3-氨基-4-(叔丁氧羰基氨基)吡啶

Database IDs

• CAS Number: 183311-28-6
• MDL Number: MFCD11100144; MFCD10699435
• PubChem SID: 162235714
• PubChem CID: 11095863

CALCULATED PROPERTIES

• Acid pKa: 12.6989155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66744226
• LogD (pH = 7.4): 0.83484113
• Log P: 0.8376086
• Molar Refractivity: 58.8937 cm^3
• Polarizability: 21.686693 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C10H15N3O2

DETAILS

Sigma Aldrich - 702056

Packaging
1 g in glass bottle