3,4-dihydroxybenzene-1-(15N)carbonitrile

• ChemBase ID: 135146
• Molecular Formular: C7H5NO2
• Molecular Mass: 137.10616374
• Monoisotopic Mass: 137.03241814
• SMILES: c1cc(c(cc1[13C]#[15N])O)O
• Canonical SMILES: [15N]#[13C]c1ccc(c(c1)O)O
• InChI: InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H/i4+1,8+1
• InChIKey: NUWHYWYSMAPBHK-ARERNSRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxybenzene-1-(^1^5N)carbonitrile
• IUPAC Traditional name: 3,4-dihydroxybenzene(^1^5N)carbonitrile
• Synonyms: 3,4-Dihydroxybenzo(nitrile-13C,15N); 3,4-二羟基苯(腈-13C,15N)

Database IDs

• MDL Number: MFCD04118218
• PubChem SID: 162229421
• PubChem CID: 71309113

CALCULATED PROPERTIES

• Acid pKa: 7.848876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2202845
• LogD (pH = 7.4): 1.0911144
• Log P: 1.2222114
• Molar Refractivity: 35.7414 cm^3
• Polarizability: 13.385703 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-159 °C(lit.)
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 137.08 by atom % calculation
• Empirical Formula (Hill Notation): 13CC6H515NO2

DETAILS

Sigma Aldrich - 607584

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.