4-{4-[2-amino(2H4)ethyl]-2-iodophenoxy}phenol hydrochloride

• ChemBase ID: 142578
• Molecular Formular: C14H15ClINO2
• Molecular Mass: 391.63187
• Monoisotopic Mass: 390.98360441
• SMILES: C(c1ccc(c(c1)I)Oc1ccc(cc1)O)CN.Cl
• Canonical SMILES: NCCc1ccc(c(c1)I)Oc1ccc(cc1)O.Cl
• InChI: InChI=1S/C14H14INO2.ClH/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12;/h1-6,9,17H,7-8,16H2;1H
• InChIKey: RVKVVMXTPQCCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-amino(^2H₄)ethyl]-2-iodophenoxy}phenol hydrochloride
• IUPAC Traditional name: 4-{4-[2-amino(^2H₄)ethyl]-2-iodophenoxy}phenol hydrochloride
• Synonyms: 4-[4-(2-Aminoethyl)-2-iodophenoxy]phenol-d4 hydrochloride; T1AM-d4 hydrochloride; 3-Iodothyronamine-(ethylamino-1,1,2,2-d4) hydrochloride; 3-Iodothyronamine-d4 Hydrochloride; 4-[4-(2-氨乙基)-2-碘苯氧基]苯酚-d4 盐酸盐; T1AM-d4 盐酸盐; 3-碘甲状腺素类似物(乙氨基-1,1,2,2-d4) 盐酸盐

Database IDs

• CAS Number: 884320-54-1
• MDL Number: MFCD11973726
• PubChem SID: 162236805
• PubChem CID: 11538486

CALCULATED PROPERTIES

• Acid pKa: 9.432176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.50669235
• LogD (pH = 7.4): 1.254463
• Log P: 2.8774073
• Molar Refractivity: 80.8706 cm^3
• Polarizability: 31.515001 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-43-50/53
• Safety Statements: 26-36/37-39-60-61
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H334-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P342 + P311
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 395.59 by atom % calculation
• Empirical Formula (Hill Notation): C14D4H11ClINO2

DETAILS

Sigma Aldrich - 709557

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.

Toronto Research Chemicals - I720502

The labelled analogue of 3-Iodothyronamine (I720500), a novel metabolite of thyroid hormone (TH). 3-Iodothyronamine (T1AM) is an endogenous and rapid-acting derivative of thyroid hormone.

REFERENCES

• Davis, P. et al.: Thyroid, 6, 497 (1996)
• Falkenstein, E. et al.: Pharmacol. Rev., 52, 513 (1996)
• Yen, P. et al.: Physiol. Rev., 81, 1097 (1996)
• Pinna, G. et al.: Endocrinology, 143, 1789 (1996)