Name: FMOC-L-1,2,3,4-TETRAHYDRONORHARMAN-3-CARBOXYLIC ACID
SKU: 204322-23-6

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Basic Information

Molecular Structure:
CAS No.:	204322-23-6
Name:	FMOC-L-1,2,3,4-TETRAHYDRONORHARMAN-3-CARBOXYLIC ACID

Formula:	C₂₇H₂₂N₂O₄
Molecular Weight:	438.483
Synonyms:	2H-Pyrido[3,4-b]indole-2,3-dicarboxylicacid, 1,3,4,9-tetrahydro-, 2-(9H-fluoren-9-ylmethyl) ester, (S)-;Fmoc-L-1,2,3,4-tetrahydronorharman-3-carboxylic acid;(S)-2-Fmoc-1,2,3,4-tetrahydronorharmane-3-carboxylic acid;
Density:	1.396 g/cm³
Boiling Point:	702.421 °C at 760 mmHg
Flash Point:	378.611 °C
Hazard Symbols:	Xi
PSA:	82.63000
LogP:	4.86620

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Specification

The IUPAC name of Fmoc-L-1,2,3,4-tetrahydronorharman-3-carboxylic acid is (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid. With the CAS registry number 204322-23-6, it is also named as 2H-pyrido[3,4-b]indole-2,3-dicarboxylic acid, 1,3,4,9-tetrahydro-, 2-(9H-fluoren-9-ylmethyl) ester, (3S)-. The product's categories are Phenylalanine Analogs and other Aromatic AlphaAmino Acids; Others; Peptide Synthesis; Unnatural Amino Acid Derivatives. In addition, its molecular formula is C₂₇H₂₂N₂O₄ and its molecular weight is 438.47. It should be stored at 0-5 °C.

The other characteristics of Fmoc-L-1,2,3,4-tetrahydronorharman-3-carboxylic acid can be summarized as: (1)ACD/LogP: 4.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 1.47; (5)ACD/BCF (pH 5.5): 63.34; (6)ACD/BCF (pH 7.4): 1.25; (7)ACD/KOC (pH 5.5): 239.62; (8)ACD/KOC (pH 7.4): 4.73; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 60.77 Å²; (13)Index of Refraction: 1.713; (14)Molar Refractivity: 123.13 cm³; (15)Molar Volume: 313.9 cm³; (16)Polarizability: 48.81×10^-24cm³; (17)Surface Tension: 68.6 dyne/cm; (18)Density: 1.396 g/cm³; (19)Flash Point: 378.6 °C; (20)Enthalpy of Vaporization: 107.95 kJ/mol; (21)Boiling Point: 702.4 °C at 760 mmHg; (22)Vapour Pressure: 1.04E-20 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)[C@H]6N(C(=O)OCC3c1ccccc1c2ccccc23)Cc4c(c5c(n4)cccc5)C6
(2)InChI: InChI=1/C27H22N2O4/c30-26(31)25-13-21-20-11-5-6-12-23(20)28-24(21)14-29(25)27(32)33-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22,25,28H,13-15H2,(H,30,31)/t25-/m0/s1
(3)InChIKey: IHHULIKSMJSELI-VWLOTQADBR
(4)Std. InChI: InChI=1S/C27H22N2O4/c30-26(31)25-13-21-20-11-5-6-12-23(20)28-24(21)14-29(25)27(32)33-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22,25,28H,13-15H2,(H,30,31)/t25-/m0/s1
(5)Std. InChIKey: IHHULIKSMJSELI-VWLOTQADSA-N