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L-Alanine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-(CAS No. 35661-39-3)

L-Alanine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]- C18H17NO4 (cas 35661-39-3) Molecular Structure

35661-39-3 Structure

Identification and Related Records

【Name】
L-Alanine,N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
【Iupac name】
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
【CAS Registry number】
35661-39-3
【Synonyms】
(2S)-2-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]propanoicacid
(9-Fluorenylmethoxycarbonyl)-L-alanine
(S)-2-[[[(9H-Fluoren-9-yl)methoxy]carbonyl]amino]propionic acid
(S)-N-Fmoc-alanine
FMOC-Alanine
N-(9-Fluorenylmethoxycarbonyl)alanine
N-9-Fluorenylmethoxycarbonyl-L-alanine
NPC 14688
NSC 334296
Fmoc-Ala-OH
Fmoc-β-Ala-OH
【EINECS(EC#)】
252-660-6
【Molecular Formula】
C18H17NO4 (Products with the same molecular formula)
【Molecular Weight】
311.34
【Inchi】
InChI=1/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)
【Canonical SMILES】
CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
【MOL File】
35661-39-3.mol

Chemical and Physical Properties

【Appearance】
White to off-white crystalline powder
【Density】
282 g/cm3
【Melting Point】
150-154℃
【Boiling Point】
544.1 °C at 760 mmHg
【Refractive Index】
-18.5 ° (C=1, DMF)
【Flash Point】
282.9 °C
【Alpha】
-19 o (C=1,DMF)
【Solubilities】
Appearance:White to off-white crystalline powder
Transport Information: OTH
Hazard Symbols:Not regulated UN NO.
particular:particular
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:311.33188 [g/mol]
Molecular Formula:C18H17NO4
XLogP3-AA:3.1
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:311.115758
MonoIsotopic Mass:311.115758
Topological Polar Surface Area:75.6
Heavy Atom Count:23
Formal Charge:0
Complexity:430
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:6.2
Conformer Sampling RMSD:0.8
CID Conformer Count:102

Safety and Handling

【Hazard Codes】
Not regulated UN NO.
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【HazardClass】
IRRITANT
【Transport】
OTH

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