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189094-06-2

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Basic Information
CAS No.: 189094-06-2
Name: (R)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID T-BUTYL ESTER
Article Data: 6
Molecular Structure:
Molecular Structure of 189094-06-2 ((R)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID T-BUTYL ESTER)
Formula: C14H19NO2
Molecular Weight: 233.31
Synonyms: 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-, 1,1-dimethylethyl ester, (R)-;tert-Butyl (3R)-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
PSA: 38.33000
LogP: 2.37140
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Specification

The 3-Isoquinolinecarboxylicacid, 1, 2, 3, 4-tetrahydro-, 1, 1-dimethylethyl ester, (3R)-, with the CAS registry number 189094-06-2, is also known as (R)-1, 2, 3, 4-Tetrahydro-3-isoquinolinecarboxylic acid t-butyl ester. This chemical's molecular formula is C14H19NO2 and molecular weight is 233.31. What's more, its systematic name is tert-Butyl (3R)-1, 2, 3, 4-tetrahydroisoquinoline-3-carboxylate.

Physical properties about 3-Isoquinolinecarboxylicacid, 1, 2, 3, 4-tetrahydro-, 1, 1-dimethylethyl ester, (3R)- are: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4) ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 13; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 164; (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: 26.398×10-24 cm3; (17)Surface Tension: 36.886 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) InChI: InChI=1/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-/m1/s1
(3) InChIKey: KRSUDBIZXKOKGA-GFCCVEGCBX