Procaine

CAT: 0127-BUP17939-05Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-BUP17939-05Size:25 g

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CAS Number

59-46-1

Synonyms

Duracaine, Vitamin H3, Novocaine, Spinocaine

Purity

=98%

Smiles

CCN(CCOC(C1=CC=C(C=C1)N)=O)CC

Chemical Information

Procaine

Procaine is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a central nervous system depressant, a local anaesthetic, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It is functionally related to a 4-aminobenzoic acid and a 2-diethylaminoethanol. It is a conjugate base of a procaine(1+).

CAS Number	59-46-1
PubChem CID	4914
IUPAC Name	2-(diethylamino)ethyl 4-aminobenzoate
Molecular Formula	C13H20N2O2
Molecular Weight	236.31
XLogP	1.9
Topological Polar Surface Area	55.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	17
Formal Charge	0
Complexity	221

SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

InChIKey

MFDFERRIHVXMIY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 59-46-1

CID: 4914

Formula: C13H20N2O2

MW: 236.31

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	236.31
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	236.152477885
Monoisotopic Mass	236.152477885
Topological Polar Surface Area	55.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	221
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
T0029-01	Procaine
B2273-5000	Procaine HCl
TRC-P755150-50G	Procaine Hydrochloride
454369	Merethoxylline Procaine
abx657034-01	Procaine (OVA)
A16131-5000	Procaine 5g

Procaine

Chemical Information

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