Name: Fmoc-(S)-2-tetrahydroisoquinoline acetic acid
SKU: 270062-99-2

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Basic Information

Molecular Structure:
CAS No.:	270062-99-2
Name:	Fmoc-(S)-2-tetrahydroisoquinoline acetic acid
Article Data:	1

Formula:	C₂₆H₂₃NO₄
Molecular Weight:	413.473
Synonyms:	3-Isoquinolineaceticacid, 2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,4-tetrahydro-, (3S)- (9CI);3(1H)-Isoquinolineaceticacid, 2-[(9H-fluoren-9-ylmethoxy)carbonyl]-3,4-dihydro-, (3S)-;N-(9-Fluorenylmethoxycarbonyl)-(S)-2-tetrahydroisoquinoline acetic acid;
Density:	1.286 g/cm³
Boiling Point:	641.8 °C at 760 mmHg
Flash Point:	342 °C
PSA:	66.84000
LogP:	4.77500

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Specification

The Fmoc-(S)-2-tetrahydroisoquinoline acetic acid, with the CAS registry number 270062-99-2, is also known as N-(9-Fluorenylmethoxycarbonyl)-(S)-2-tetrahydroisoquinoline acetic acid. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C₂₆H₂₃NO₄ and molecular weight is 413.47. What's more, its systematic name is {(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}acetic acid. It is irritant.

Physical properties of Fmoc-(S)-2-tetrahydroisoquinoline acetic acid are: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.83; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 261.63; (6)ACD/BCF (pH 7.4): 4.15; (7)ACD/KOC (pH 5.5): 912.1; (8)ACD/KOC (pH 7.4): 14.47; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 115.64 cm³; (15)Molar Volume: 321.4 cm³; (16)Surface Tension: 55.4 dyne/cm; (17)Density: 1.286 g/cm³; (18)Flash Point: 342 °C; (19)Enthalpy of Vaporization: 99.56 kJ/mol; (20)Boiling Point: 641.8 °C at 760 mmHg; (21)Vapour Pressure: 2.37E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C[C@H]5N(C(=O)OCC3c1ccccc1c2ccccc23)Cc4ccccc4C5
(2)InChI: InChI=1S/C26H23NO4/c28-25(29)14-19-13-17-7-1-2-8-18(17)15-27(19)26(30)31-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-16H2,(H,28,29)/t19-/m0/s1
(3)InChIKey: ZYNHEOMLCMDTDW-IBGZPJMESA-N