4-[2-amino(2H4)ethyl]benzene-1,2-diol hydrochloride

• ChemBase ID: 135859
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: C(c1ccc(c(c1)O)O)CN.Cl
• Canonical SMILES: NCCc1ccc(c(c1)O)O.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H
• InChIKey: CTENFNNZBMHDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino(^2H₄)ethyl]benzene-1,2-diol hydrochloride
• IUPAC Traditional name: 4-[2-amino(^2H₄)ethyl]benzene-1,2-diol hydrochloride
• Synonyms: 2-(3,4-Dihydroxyphenyl)ethyl-1,1,2,2-d4-amine hydrochloride; Dopamine-1,1,2,2-d4 hydrochloride; 2-(3,4-二羟基苯基)乙胺-1,1,2,2-d4 盐酸盐; 多巴胺-1,1,2,2-d4 盐酸盐

Database IDs

• CAS Number: 203633-19-6
• MDL Number: MFCD01317352
• PubChem SID: 162230130
• PubChem CID: 45039112

CALCULATED PROPERTIES

• Acid pKa: 10.007776
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2235985
• LogD (pH = 7.4): -1.4458275
• Log P: 0.02955024
• Molar Refractivity: 43.2482 cm^3
• Polarizability: 16.745182 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-250 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 193.59 by atom % calculation
• Linear Formula: C8D4H7O2N.HCl

DETAILS

Sigma Aldrich - 655651

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.