CAS No.216064-48-1,TERT-BUTYL 5-HYDROXY-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	216064-48-1
Name:	TERT-BUTYL 5-HYDROXY-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE
Article Data:	11

Formula:	C₁₄H₁₉NO₃
Molecular Weight:	249.31
Synonyms:	tert-Butyl 5-hydroxy-3, 4-dihydroisoquinoline-2(1H)-carboxylate;tert-Butyl 5-hydroxy-3, 4-dihydro-1H-isoquinoline-2-carboxylate;
EINECS:	200-258-5
Density:	1.171 g/cm³
Boiling Point:	378.561 °C at 760 mmHg
Flash Point:	182.747 °C
PSA:	49.77000
LogP:	2.62330

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Specification

The 2(1H)-Isoquinolinecarboxylicacid, 3, 4-dihydro-5-hydroxy-, 1, 1-dimethylethyl ester, with the CAS registry number of 216064-48-1, is also known as tert-Butyl 5-hydroxy-3, 4-dihydroisoquinoline-2(1H)-carboxylate. This chemical's molecular formula is C₁₄H₁₉NO₃ and molecular weight is 249.31. What's more, its IUPAC name is tert-Butyl 5-hydroxy-3, 4-dihydro-1H-isoquinoline-2-carboxylate.

Physical properties about 2(1H)-Isoquinolinecarboxylicacid, 3, 4-dihydro-5-hydroxy-, 1, 1-dimethylethyl ester are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 28; (6)ACD/BCF (pH 7.4): 28; (7)ACD/KOC (pH 5.5): 378; (8)ACD/KOC (pH 7.4): 376; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 49.77 Å²; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 68.69 cm³; (15)Molar Volume: 212.936 cm³; (16)Polarizability: 27.231×10^-24 cm³; (17)Surface Tension: 46.555 dyne/cm; (18)Density: 1.171 g/cm³; (19)Flash Point: 182.747 °C; (20)Enthalpy of Vaporization: 65.103 kJ/mol; (21)Boiling Point: 378.561 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following data into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N2CCc1c(cccc1O)C2
(2) InChI: InChI=1/C14H19NO3/c1-14(2,3)18-13(17)15-8-7-11-10(9-15)5-4-6-12(11)16/h4-6,16H,7-9H2,1-3H3
(3) InChIKey: HOTHBGIMLRDQNB-UHFFFAOYAU