phenyl N-[2-(dimethylamino)ethyl]carbamate hydrochloride

• ChemBase ID: 43851
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(Oc1ccccc1)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)Oc1ccccc1)C.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-13(2)9-8-12-11(14)15-10-6-4-3-5-7-10;/h3-7H,8-9H2,1-2H3,(H,12,14);1H
• InChIKey: YGVMJRXDZRGTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-[2-(dimethylamino)ethyl]carbamate hydrochloride
• IUPAC Traditional name: phenyl N-[2-(dimethylamino)ethyl]carbamate hydrochloride
• Synonyms: Phenyl N-[2-(dimethylamino)ethyl]carbamate hydrochloride

Database IDs

• MDL Number: MFCD09027100
• PubChem SID: 162048614
• PubChem CID: 18526286

CALCULATED PROPERTIES

• Acid pKa: 14.641061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3961743
• LogD (pH = 7.4): 0.35291484
• Log P: 1.4892819
• Molar Refractivity: 58.7829 cm^3
• Polarizability: 22.939474 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 132 °C; 129-132°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%