19,20-(E)-Vallesamine

Catalog Number	ACM3368874
CAS Number	3368-87-4
Structure
Synonyms	Vallesamine
IUPAC Name	methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
Molecular Weight	340.42
Molecular Formula	C20H24N2O3
Canonical SMILES	C/C=C\1/CN2CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC
InChI	InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-/m0/s1
InChI Key	JZKSIYFJGCTTET-WBUQUAQWSA-N
Boiling Point	498.0±45.0 °C
Melting Point	162-165 °C
Purity	98%
Density	1.29±0.1 g/ml
Appearance	Solid
Complexity	563
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Exact Mass	340.17869263
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isomeric SMILES	C/C=C\1/CN2CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC
Monoisotopic Mass	340.17869263
PhysicalState	Powder
Rotatable Bond Count	3
Topological Polar Surface Area	65.6 Ų

Custom Q&A

What is the chemical name of the compound with the synonym Vallesamine?

The chemical name of the compound is (5S)-4-[(E)-Ethylidene]-1,3,4,5,6,7-hexahydro-6-hydroxymethyl-2α,5-ethano-2H-azocino[4,3-b]indole-6β-carboxylic acid methyl ester.

What is another name for Vallesamine?

Another name for Vallesamine is 19,20-(E)-Vallesamine.

What is the CAS number for Vallesamine?

The CAS number for Vallesamine is 3368-87-4.

What is the molecular formula of Vallesamine?

The molecular formula of Vallesamine is C20H24N2O3.

What is the molecular weight of Vallesamine?

The molecular weight of Vallesamine is 340.42.

What is the melting point of Vallesamine?

The melting point of Vallesamine is 162-165 °C.

What is the predicted boiling point of Vallesamine?

The predicted boiling point of Vallesamine is 498.0±45.0 °C.

In what solvents is Vallesamine soluble?

Vallesamine is soluble in Chloroform, Dichloromethane, Ethyl Acetate, DMSO, Acetone, etc.

In what form does Vallesamine exist?

Vallesamine exists in the form of a powder.

What is the predicted pKa of Vallesamine?

The predicted pKa of Vallesamine is 14.80±0.10.

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