N-{1-methyl-3H,4H,4aH,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-ylidene}hydroxylamine

• ChemBase ID: 246938
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: N1=C(N2C(C/C/1=N/O)CCC2)C
• Canonical SMILES: O/N=C\1/CC2CCCN2C(=N1)C
• InChI: InChI=1S/C8H13N3O/c1-6-9-8(10-12)5-7-3-2-4-11(6)7/h7,12H,2-5H2,1H3
• InChIKey: YUBHEUZQMFZNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-methyl-3H,4H,4aH,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-ylidene}hydroxylamine
• IUPAC Traditional name: N-{1-methyl-4H,4aH,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-ylidene}hydroxylamine
• Synonyms: N-{1-methyl-3H,4H,4aH,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-ylidene}hydroxylamine

Database IDs

• PubChem SID: 164302848
• PubChem CID: 71758115

CALCULATED PROPERTIES

• Acid pKa: 11.250058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6849993
• LogD (pH = 7.4): -0.5097165
• Log P: -0.40468362
• Molar Refractivity: 45.4535 cm^3
• Polarizability: 17.311543 Å^3
• Polar Surface Area: 48.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.919

Product Information

• Purity: 95%