tert-butyl N-(carbamimidoylmethyl)carbamate hydrochloride

• ChemBase ID: 162521
• Molecular Formular: C7H16ClN3O2
• Molecular Mass: 209.67384
• Monoisotopic Mass: 209.09310445
• SMILES: C(=O)(NCC(=N)N)OC(C)(C)C.Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=N)N.Cl
• InChI: InChI=1S/C7H15N3O2.ClH/c1-7(2,3)12-6(11)10-4-5(8)9;/h4H2,1-3H3,(H3,8,9)(H,10,11);1H
• InChIKey: KSWWOLRLNZUAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(carbamimidoylmethyl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(carbamimidoylmethyl)carbamate hydrochloride
• Synonyms: N-(2-Amino-2-iminoethyl)carbamic Acid 1,1-Dimethylethyl Ester Hydrochloride; (2-Amino-2-iminoethyl)carbamic Acid 1,1-Dimethylethyl Ester Monohydrochloride; N-Boc-aminomethylamidine Hydrochloride; tert-butyl N-(carbamimidoylmethyl)carbamate hydrochloride

Database IDs

• CAS Number: 691898-38-1
• MDL Number: MFCD12913031
• PubChem SID: 162256656
• PubChem CID: 45791936

CALCULATED PROPERTIES

• Acid pKa: 14.1549635
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8077445
• LogD (pH = 7.4): -2.7918136
• Log P: -0.3924926
• Molar Refractivity: 55.2927 cm^3
• Polarizability: 17.439129 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -0.123

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - B620960

Used for the preparation of pyridinonyl PDK1 inhibitors.

REFERENCES

• Monnee, M., et al.: Bioorg. Med. Chem. Lett., 11, 1521 (2001)