tert-butyl 3-amino-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 246699
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(N1Cc2c(ncc(c2)N)CC1)OC(C)(C)C
• Canonical SMILES: Nc1cnc2c(c1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-5-4-11-9(8-16)6-10(14)7-15-11/h6-7H,4-5,8,14H2,1-3H3
• InChIKey: YHALGDJDGQKVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• Synonyms: tert-butyl 3-amino-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate; tert-Butyl 3-aMino-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate

Database IDs

• CAS Number: 355819-02-2
• MDL Number: MFCD07371643
• PubChem SID: 164302609
• PubChem CID: 11831817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7523835
• LogD (pH = 7.4): 0.83670354
• Log P: 0.83790123
• Molar Refractivity: 69.5764 cm^3
• Polarizability: 26.480238 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%; 98%