(2S)-2-amino-3-{4-[4-hydroxy-3-iodo(1,2,3,4,5,6-13C6)phenoxy]-3-iodophenyl}propanoic acid

• ChemBase ID: 143001
• Molecular Formular: C15H13I2NO4
• Molecular Mass: 531.03288903
• Monoisotopic Mass: 530.91353293
• SMILES: c1cc(c(cc1C[C@@H](C(=O)O)N)I)O[13c]1[13cH][13cH][13c]([13c]([13cH]1)I)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)I)O[13c]1[13cH][13cH][13c]([13c]([13cH]1)I)O)N
• InChI: InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1/i2+1,3+1,7+1,9+1,10+1,13+1
• InChIKey: CPCJBZABTUOGNM-USQDWSSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-{4-[4-hydroxy-3-iodo(1,2,3,4,5,6-^1^3C₆)phenoxy]-3-iodophenyl}propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-{4-[4-hydroxy-3-iodo(1,2,3,4,5,6-^1^3C₆)phenoxy]-3-iodophenyl}propanoic acid
• Synonyms: T2-13C6; 3, 3′-Diiodo-L-thyronine-(phenoxy-13C6) (T2); 3, 3′-二碘-L-甲状腺原氨酸-(苯氧基-13C6) (T2)

Database IDs

• CAS Number: 1217459-13-6
• MDL Number: MFCD15144879
• PubChem SID: 162237227
• PubChem CID: 71310841

CALCULATED PROPERTIES

• Acid pKa: 0.7536694
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.869225
• LogD (pH = 7.4): 1.8369132
• Log P: 1.8695016
• Molar Refractivity: 100.063 cm^3
• Polarizability: 39.400303 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 530.97 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C9H13I2NO4

DETAILS

Sigma Aldrich - 719528

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.