5-chloro(2-13C,3-15N)-1,3-benzoxazol-2-(18O)ol

• ChemBase ID: 135996
• Molecular Formular: C7H4ClNO2
• Molecular Mass: 173.55098474
• Monoisotopic Mass: 172.99769216
• SMILES: c1cc2c(cc1Cl)[15n][13c](o2)[18OH]
• Canonical SMILES: Clc1ccc2c(c1)[15n][13c](o2)[18OH]
• InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/i7+1,9+1,10+2
• InChIKey: TZFWDZFKRBELIQ-RNBARAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro(2-^1^3C,3-^1^5N)-1,3-benzoxazol-2-(^1^8O)ol
• IUPAC Traditional name: 5-chloro(2-^1^3C,3-^1^5N)-1,3-benzoxazol-2-(^1^8O)ol
• Synonyms: Chlorzoxazone-2-13C-3-15N-hydroxyl-18O; 氯唑沙宗-2-13C-3-15N-羟基-18O

Database IDs

• CAS Number: 1173023-63-6
• MDL Number: MFCD08702863
• PubChem SID: 162230267
• PubChem CID: 71309531

CALCULATED PROPERTIES

• Acid pKa: 7.02341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2923524
• LogD (pH = 7.4): 1.8195919
• Log P: 2.3045948
• Molar Refractivity: 38.9821 cm^3
• Polarizability: 16.33028 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-192 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 95 atom % 18O; 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 173.42 by atom % calculation
• Empirical Formula (Hill Notation): 13CC6H4Cl15N18OO

DETAILS

Sigma Aldrich - 608521

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.