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CAS No.: | 159635-46-8 |
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Name: | benzyl spiro[indoline-3,4'-piperidine]-1-carboxylate hydrochloride |
Molecular Structure: | |
Formula: | C20H23ClN2O2 |
Molecular Weight: | 358.868 |
Synonyms: | Spiro[3H-indole-3,4'-piperidine]-1(2H)-carboxylicacid, phenylmethyl ester, monohydrochloride (9CI);1-N-Cbz-1,2-dihydro-1'H-spiro[indole-3,4'-piperidine] HCl; |
Boiling Point: | 509.8 °C at 760 mmHg |
Flash Point: | 262.1 °C |
PSA: | 41.57000 |
LogP: | 4.66040 |
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The Spiro[3H-indole-3, 4'-piperidine]-1(2H)-carboxylicacid, phenylmethyl ester, hydrochloride (1:1), with the CAS registry number 159635-46-8, is also known as 1-N-Cbz-1, 2-dihydro-1'H-spiro[indole-3, 4'-piperidine] HCl. This chemical's molecular formula is C20H23ClN2O2 and molecular weight is 358.86. What's more, its IUPAC name is Benzyl spiro[2H-indole-3, 4'-piperidine]-1-carboxylate hydrochloride.
Physical properties about Spiro[3H-indole-3, 4'-piperidine]-1(2H)-carboxylicacid, phenylmethyl ester, hydrochloride (1:1) are: (1)ACD/LogP: 4.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.21; (7)ACD/KOC (pH 5.5): 3.58; (8)ACD/KOC (pH 7.4): 6.11; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.57 Å2; (13)Flash Point: 262.1 °C; (14)Enthalpy of Vaporization: 79.52 kJ/mol; (15)Boiling Point: 509.8 °C at 760 mmHg; (16)Vapour Pressure: 9.19E-11 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C(OCc1ccccc1)N4CC2(CCNCC2)c3ccccc34
(2) InChI: InChI=1/C20H22N2O2.ClH/c23-19(24-14-16-6-2-1-3-7-16)22-15-20(10-12-21-13-11-20)17-8-4-5-9-18(17)22;/h1-9,21H,10-15H2;1H
(3) InChIKey: RYRYYTKTCIUNOB-UHFFFAOYAB