4-[2-amino(1-14C)ethyl]phenol hydrochloride

• ChemBase ID: 131072
• Molecular Formular: C8H12ClNO
• Molecular Mass: 175.63252199
• Monoisotopic Mass: 175.06398368
• SMILES: c1cc(ccc1[14CH2]CN)O.Cl
• Canonical SMILES: NC[14CH2]c1ccc(cc1)O.Cl
• InChI: InChI=1S/C8H11NO.ClH/c9-6-5-7-1-3-8(10)4-2-7;/h1-4,10H,5-6,9H2;1H/i5+2
• InChIKey: RNISDHSYKZAWOK-DFIQVTRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino(1-^1^4C)ethyl]phenol hydrochloride
• IUPAC Traditional name: 4-[2-amino(1-^1^4C)ethyl]phenol hydrochloride
• Synonyms: Tyramine-7-14C hydrochloride

Database IDs

• CAS Number: 6793-91-5
• MDL Number: MFCD00133898
• PubChem SID: 162225350; 24899905
• PubChem CID: 71308383

CALCULATED PROPERTIES

• Acid pKa: 10.410818
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9262791
• LogD (pH = 7.4): -1.2292765
• Log P: 0.6797132
• Molar Refractivity: 41.2673 cm^3
• Polarizability: 16.070105 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: aqueous ethanol solution
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: -
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-25 mCi per mmol

DETAILS

Sigma Aldrich - T0661

Physical form
Aqueous solution containing 2% ethanol in sealed amber ampule