tert-butyl 2,3-dihydro-1H-indole-2-carboxylate hydrochloride

• ChemBase ID: 236995
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: N1C(C(=O)OC(C)(C)C)Cc2c1cccc2.Cl
• Canonical SMILES: O=C(C1Cc2c(N1)cccc2)OC(C)(C)C.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11;/h4-7,11,14H,8H2,1-3H3;1H
• InChIKey: YWJSEGWKTZAVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,3-dihydro-1H-indole-2-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 2,3-dihydro-1H-indole-2-carboxylate hydrochloride
• Synonyms: tert-butyl 2,3-dihydro-1H-indole-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22369873
• PubChem SID: 164292905
• PubChem CID: 71755833

CALCULATED PROPERTIES

• Acid pKa: 14.358255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3756914
• LogD (pH = 7.4): 2.3757055
• Log P: 2.3757057
• Molar Refractivity: 63.966 cm^3
• Polarizability: 24.39079 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.516

Product Information

• Purity: 95%