CAS 62-13-5|ADRENALONE HYDROCHLORIDE|1-(3,4-dihydroxyphenyl)-2-(methylamino)ethan-1-one hydrochloride|p-METHYLAMINOACETOCATECHOL HYDROCHLORIDE|adrenalone hydrochloride|Adrenalone HCl|Adrenalone hydr...

General Information

Structure

Molecular Formula

C₉H₁₂ClNO₃

Molecular Mass

217.64948

Exact Mass

217.05057093

Charge

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

Canonic Smiles

CNCC(=O)c1ccc(c(c1)O)O.Cl

Isomeric Smiles

Cl.CNCC(=O)c1ccc(O)c(O)c1

Calculated Properties

JChem

Acid pKa

7.4984984

H Acceptors

H Donor

LogD (pH = 5.5)

-1.8581022

LogD (pH = 7.4)

-0.28453013

Log P

-0.17845818

Molar Refractivity

48.5569

Polarizability

18.655052

Polar Surface Area

69.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

ADRENALONE HYDROCHLORIDEp-METHYLAMINOACETOCATECHOL HYDROCHLORIDEAdrenalone HClAdrenalone hydrochloride3′,4′-二羟基-2-(甲基氨基)苯乙酮盐酸盐肾上腺酮盐酸盐3′,4′-Dihydroxy-2-(methylamino)acetophenone hydrochloride1-(3,4-Dihydroxy-phenyl)-2-methylamino-ethanone hydrochloride

IUPAC Traditional name

adrenalone hydrochloride

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number