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Fmoc-Bpa-OH

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Name

Fmoc-Bpa-OH

EINECS N/A
CAS No. 117666-96-3 Density 1.288 g/cm3
PSA 92.70000 LogP 5.84290
Solubility N/A Melting Point N/A
Formula C31H25NO5 Boiling Point 729.037 °C at 760 mmHg
Molecular Weight 491.543 Flash Point 394.708 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 117666-96-3 (FMOC-BPA-OH) Hazard Symbols N/A
Synonyms

4-Benzoyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-phenylalanine;

 

Fmoc-Bpa-OH Specification

The L-Phenylalanine,4-benzoyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, with its CAS registry number 117666-96-3, has the IUPAC name of (2S)-3-(4-benzoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid. With its molecular foumula of C31H25NO5, it has the formula weight of 491.53. Besides, it is a kind of white powder and it belongs to the product categories which include Amino Acids; Phenylalanine analogs and other aromatic alpha amino acids; Amino Acid Derivatives; A-amino. When store it, you should keep it sealed at 2-8 °C in the dry and well-ventilated place, and this chemical will not decompose if follow the using and storage specifications.

The characteristics of L-Phenylalanine,4-benzoyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]- are as follows: (1)ACD/LogP: 6.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.14; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 241.33; (6)ACD/BCF (pH 7.4): 10.2; (7)ACD/KOC (pH 5.5): 411.38; (8)ACD/KOC (pH 7.4): 17.38; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 92.7 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 138.19 cm3; (15)Molar Volume: 381.5 cm3; (16)Polarizability: 54.78×10-24cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.288 g/cm3; (19)Flash Point: 394.7 °C; (20)Enthalpy of Vaporization: 111.71 kJ/mol; (21)Boiling Point: 729 °C at 760 mmHg; (22)Vapour Pressure: 2.61E-22 mmHg at 25°C; (23)Exact Mass: 491.173273; (24)MonoIsotopic Mass: 491.173273; (25)Topological Polar Surface Area: 92.7; (26)Heavy Atom Count: 37; (27)Complexity: 777; (28)Defined Atom StereoCenter Count: 1; (29)Covalently-Bonded Unit Count: 1; (30)Feature 3D Acceptor Count: 4; (31)Feature 3D Donor Count: 1; (32)Feature 3D Anion Count: 1; (33)Feature 3D Ring Count: 5.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
(2)Isomeric SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
(3)InChI: InChI=1S/C31H25NO5/c33-29(21-8-2-1-3-9-21)22-16-14-20(15-17-22)18-28(30
(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,32,36)(H,34,35)/t28-/m0/s1
(4)InChIKey: SYOBJKCXNRQOGA-NDEPHWFRSA-N

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