Basic information
- CAS
3772-42-7- Standard SMILES
CCCCNc1ccc(C(=O)OCCN(CC)CC)cc1- InChIKey
JQMCLLAJJLVYOC-UHFFFAOYSA-N- Molecular formula
- C17H28N2O2
- Average molar mass
- 292.4 g/mol
- Monoisotopic mass
- 292.21507814
Names & identifiers
- Preferred name
- P-(butylamino)benzoic acid-2-(diethylamino)ethyl ester
- IUPAC
- 2-(diethylamino)ethyl 4-(butylamino)benzoate
- English name
- Dicaine
- Molecular formula
- C17H28N2O2
- Molecular weight
- 292.42
Names & synonyms
p-(Butylamino)benzoic acid-2-(diethylamino)ethyl esterRefChem:92842512738-75-9Farmocaine2-(Diethylamino)ethyl 4-(butylamino)benzoateT-Caine3772-42-7NGB06K86SA2-diethylaminoethyl 4-butylaminobenzoateP-BUTYLAMINOBENZOYLDIETHYLAMINOETHYLUNII-NGB06K86SABRN 2129747
Show more names
S-6552-(Diethylamino)ethyl=p-butylaminobenzoate4-butylamino-benzoic acid-(2-diethylamino-ethyl ester)Benzoic acid, 4-(butylamino)-, 2-(diethylamino)ethyl ester
S 6554-n-Butylamino-benzoesaeure-diaethylaminoaethyl ester [German]BENZOIC ACID, p-BUTYLAMINO-, 2-(DIETHYLAMINO)ETHYL ESTERSAMPL3, G73-14-00-01093 (Beilstein Handbook Reference)SCHEMBL5030194-n-Butylamino-benzoesaeure-diaethylaminoaethyl esterCHEMBL612029
Database identifiers
- CAS
3772-42-7- PubChem CID
- 4651
- DTXSID
DTXSID90191153- ChEMBL
CHEMBL612029- UNII
- NGB06K86SA
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- Melting point
- 108 · 108-109 °C (decomp)
- Boiling point
- 434.34 °C · 434.34°C (rough estimate)
- Density
- 0.9876 · 0.9876 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- pka
- 9.23 · 9.23±0.25(Predicted)
- Water Solubility
- 119.9 mg/L · 119.9mg/L(temperature not stated)
- FDA UNII
- 6 K86SA · NGB06K86SA
Chemistry & industry
Suppliers1 total
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…