1-(3,4-dihydroxyphenyl)-2-(methylamino)ethan-1-one hydrochloride

• ChemBase ID: 109259
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: Cl.CNCC(=O)c1ccc(O)c(O)c1
• Canonical SMILES: CNCC(=O)c1ccc(c(c1)O)O.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,10-12H,5H2,1H3;1H
• InChIKey: CSRRBDMYOUQTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: adrenalone hydrochloride
• Synonyms: ADRENALONE HYDROCHLORIDE; p-METHYLAMINOACETOCATECHOL HYDROCHLORIDE; 1-(3,4-Dihydroxy-phenyl)-2-methylamino-ethanone hydrochloride; Adrenalone HCl; Adrenalone hydrochloride; 3′,4′-Dihydroxy-2-(methylamino)acetophenone hydrochloride; 肾上腺酮 盐酸盐; 3′,4′-二羟基-2-(甲基氨基)苯乙酮 盐酸盐

Database IDs

• CAS Number: 62-13-5
• EC Number: 200-525-7
• MDL Number: MFCD00035075
• Beilstein Number: 3916102
• PubChem SID: 162096237; 24845247
• PubChem CID: 66136

CALCULATED PROPERTIES

• Acid pKa: 7.4984984
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8581022
• LogD (pH = 7.4): -0.28453013
• Log P: -0.17845818
• Molar Refractivity: 48.5569 cm^3
• Polarizability: 18.655052 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-249 °C (dec.)

Safety Information

• RTECS: AM8225000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Purity: ≥98.0% (calc. based on dry substance, AT); 97%
• Salt Data: HCl
• Impurities: ≤10% water
• Empirical Formula (Hill Notation): C9H11NO3 · HCl

DETAILS

MP Biomedicals - 05212456

MP Biomedicals Rare Chemical collection