chempirical

Procaine

C13H20N2O2CAS 59-46-1236.31 g/mol

Open in Covalent MOL file
NOONH2
EsterPrimary amineTertiary amine

Properties

Molecular formula
C13H20N2O2
Molar mass
236.31 g/mol
Exact mass
236.1525 Da
Density
1.17 g/mL
Melting point
61 °C
Boiling point
228–231 °C (at 6 Torr)
pKa
8.05 (conjugate acid, 15 °C), 9.04
Water solubility
1,000 g/L
logP
1.77Crippen estimate
Polar surface area
55.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
59-46-1
SMILES
CCN(CC)CCOC(=O)c1ccc(N)cc1
InChIKey
MFDFERRIHVXMIY-UHFFFAOYSA-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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

19 names · show all
  • Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester
  • Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester
  • 4-Aminobenzoic acid diethylaminoethyl ester
  • p-Aminobenzoic acid 2-diethylaminoethyl ester
  • Diethylaminoethyl p-aminobenzoate
  • β-Diethylaminoethyl 4-aminobenzoate
  • Nissocaine
  • Procain
  • Spinocaine
  • 2-(Diethylamino)ethyl p-aminobenzoate
  • β-(Diethylamino)ethyl p-aminobenzoate
  • Vitamin H3
  • Duracaine
  • 2-Diethylaminoethyl 4-aminobenzoate
  • Procaine base
  • 4-Aminobenzoic acid 2-(diethylamino)ethyl ester
  • NSC 169497
  • SP 01
  • Pfizerpen AS

Work with Procaine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Penicillin G procaine54-35-3Salt Procaine hydrochloride51-05-8Salt Benzylpenicillin procaine monohydrate6130-64-9Salt

Similar compounds

(Dimethylamino)ethyl p-aminobenzoate10012-47-269 % similar Risocaine94-12-266 % similar Butyl 4-aminobenzoate94-25-763 % similar Dimethocaine94-15-562 % similar Trimethylene glycol di-p-aminobenzoate57609-64-062 % similar Benzocaine94-09-761 % similar Chloroprocaine hydrochloride3858-89-759 % similar Dimethocaine hydrochloride553-63-958 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

tert-Butyl N-((3-(aminomethyl)phenyl)methyl)carbamate108467-99-8 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene108468-00-4 2-((1S,2S)-1-Ethyl-2-(phenylmethoxy)propyl)hydrazinecarboxaldehyde170985-85-0 (±)-Dropropizine17692-31-8 N-[3-(Diethylamino)-4-methoxyphenyl]acetamide19433-93-3 tert-Butyl 4-aminophenethylcarbamate94838-59-2 (R)-(+)-Dropropizine99291-24-4 Levodropropizine99291-25-5

Elsewhere

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