[(E)-(phenylmethylidene)amino](13C)urea

• ChemBase ID: 161208
• Molecular Formular: C8H9N3O
• Molecular Mass: 164.16921484
• Monoisotopic Mass: 164.07791676
• SMILES: N[13C](=O)N/N=C/c1ccccc1
• Canonical SMILES: N[13C](=O)N/N=C/c1ccccc1
• InChI: InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+/i8+1
• InChIKey: AKGUXECGGCUDCV-YFXCZPJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-(phenylmethylidene)amino](^1^3C)urea
• IUPAC Traditional name: (E)-(phenylmethylidene)amino(^1^3C)urea
• Synonyms: 3-Hydroxybenzaldehyde-13C Semicarbazone; Benzylidenesemicarbazide-13C; NSC 1591-13C; Benzaldehyde-13C Semicarbazone

Database IDs

• PubChem SID: 162255343
• PubChem CID: 71313672

CALCULATED PROPERTIES

• Acid pKa: 11.874227
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7753042
• LogD (pH = 7.4): 0.77540046
• Log P: 0.77541476
• Molar Refractivity: 46.2417 cm^3
• Polarizability: 17.075634 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B183932

Intermediate in the preparation of labelled 1-Amino Hydantoin.

REFERENCES

• Kaiser, M., et al.: Eur. J. Pharm. Sci., 39, 355 (2010)
• Kashaw, S., et al.: Med. Chem. Res., 19, 250 (2010)