Chemical Properties of Atropine (CAS 51-55-8)

InChI

InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3

InChI Key

RKUNBYITZUJHSG-UHFFFAOYSA-N

Formula

C17H23NO3

SMILES

CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2

Molecular Weight¹

289.37

CAS

51-55-8

Other Names

• (+,-)-Tropyl tropate
• (.+/-.)-Atropine
• (.+/-.)-Hyoscyamine
• (.+/-.)-Tropyl tropate
• (±)-Atropine
• (±)-Hyoscyamine
• (±)-Atropine
• (±)-Hyoscyamine
• 1-«alpha»-H,5-«alpha»-H-Tropan-3-«alpha»-ol (.+/-.)-tropate
• 1-«alpha»-H,5-«alpha»-H-Tropan-3-«alpha»-ol (.+/-.)-tropate
• 1«alpha»H,5«alpha»H-Tropan-3«alpha»-ol (.+/-.)-tropate (ester)
• 1«alpha»H,5«alpha»H-Tropan-3«alpha»-ol (±)-tropate
• 1«alpha»H,5«alpha»H-Tropan-3«alpha»-ol (.+/-.)-tropate (ester)
• 1«alpha»H,5«alpha»H-Tropan-3«alpha»-ol (±)-tropate
• 2-Phenylhydracrylic acid 3-«alpha»-tropanyl ester
• 2-Phenylhydracrylic acid 3-«alpha»-tropanyl ester
• 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate
• Atropin
• Atropin-flexiolen
• Atropina
• Atropinol
• Atropisol
• Benzeneacetic acid, «alpha»-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
• Benzeneacetic acid, «alpha»-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)-
• Benzeneacetic acid, «alpha»-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(±)-
• Benzeneacetic acid, «alpha»-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
• Benzeneacetic acid, «alpha»-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)-
• Benzeneacetic acid, «alpha»-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(±)-
• DL-Hyoscyamine
• DL-Tropanyl 2-hydroxy-1-phenylpropionate
• DL-Tropyl tropate
• Eyesules
• Isopto-atropine
• Tropic acid, 3-«alpha»-tropanyl ester
• Tropic acid, 3-«alpha»-tropanyl ester
• Tropic acid, ester with tropine
• Tropine tropate
• «alpha»-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
• «alpha»-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-
• «alpha»-(hydroxymethyl)-benzene acetic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester (atropine)
• «beta»-Phenyl-«gamma»-oxypropionsaeure-tropyl-ester
• «alpha»-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
• «alpha»-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-
• «alpha»-(hydroxymethyl)-benzene acetic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester (atropine)
• «beta»-Phenyl-«gamma»-oxypropionsaeure-tropyl-ester

• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-2.00		Aq. Sol...
logPoct/wat	1.931		Crippen Calculated Property
McVol	228.200	ml/mol	McGowan Calculated Property
Inp	[2145.00; 2202.00]
Inp	2175.00		NIST
Inp	2194.00		NIST
Inp	2184.00		NIST
Inp	2145.00		NIST
Inp	2183.00		NIST
Inp	2169.00		NIST
Inp	2147.00		NIST
Inp	2200.00		NIST
Inp	2169.00		NIST
Inp	2199.00		NIST
Inp	2147.00		NIST
Inp	2169.00		NIST
Inp	2202.00		NIST
Inp	2202.00		NIST
Inp	2169.00		NIST
Inp	2175.00		NIST
Inp	2147.00		NIST
Inp	2145.00		NIST
Inp	2199.00		NIST
Inp	2199.00		NIST
Inp	2169.00		NIST

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Atropine.

Sources

• Crippen Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.