CAS No.77497-74-6,(S)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID T-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	77497-74-6
Name:	(S)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID T-BUTYL ESTER
Article Data:	5

Formula:	C₁₄H₁₉NO₂
Molecular Weight:	233.31
Synonyms:	3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-, 1,1-dimethylethyl ester, (S)-;(S)-tert-Butyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;
Density:	1.063 g/cm³
Boiling Point:	331.626 °C at 760 mmHg
Flash Point:	154.362 °C
Solubility:	Soluble in water.
PSA:	38.33000
LogP:	3.17340

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Specification

The 2-Methyl-2-propanyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate, with the CAS registry number 77497-74-6, is also known as 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, 1,1-dimethylethyl ester, (3S)-. This chemical's molecular formula is C₁₄H₁₉NO₂ and molecular weight is 233.31. What's more, its systematic name is 2-Methyl-2-propanyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate.

Physical properties of 2-Methyl-2-propanyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate are: (1)ACD/LogP: 2.817; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 29.50; (7)ACD/KOC (pH 5.5): 6.39; (8)ACD/KOC (pH 7.4): 294.00; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.33 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 66.59 cm³; (15)Molar Volume: 219.476 cm³; (16)Polarizability: 26.398×10^-24cm³; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.063 g/cm³; (19)Flash Point: 154.362 °C; (20)Enthalpy of Vaporization: 57.432 kJ/mol; (21)Boiling Point: 331.626 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)[C@H]2NCc1ccccc1C2
(2)Std. InChI: InChI=1S/C14H19NO2/c1-14(2,3)17-13(16)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3/t12-/m0/s1
(3)Std. InChIKey: KRSUDBIZXKOKGA-LBPRGKRZSA-N