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Boron,trihydro(4-methoxypyridine-kN)-, (T-4)- structure
Boron,trihydro(4-methoxypyridine-kN)-, (T-4)- structure

Boron,trihydro(4-methoxypyridine-kN)-, (T-4)-

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CAS No.:71989-18-9
Molecular Weight:425.481
1. Names and Identifiers
1.1 Name
Boron,trihydro(4-methoxypyridine-kN)-, (T-4)-
1.2 Synonyms

56898-50-1 Borane, compd. with 4-methoxypyridine(1:1) Boron,trihydro(4-methoxypyridine-N1)-, (T-4)- Pyridine, 4-methoxy-, boron complex Pyridine, 4-methoxy-, compd. withborane (1:1) Pyridine, 4-methoxy-, compound with borane (1:1) Pyridine,4-methoxy-,compound with borane(1:1)

1.3 CAS No.
71989-18-9
1.4 CID
2724637
1.5 Molecular Formula
C28H42O (isomer)
1.6 Inchi
InChI=1S/C24H27NO6/c1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/t20-/m0/s1
1.7 InChkey
OTKXCALUHMPIGM-FQEVSTJZSA-N
1.8 Canonical Smiles
CC(C)(C)OC(=O)CCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
2. 3D Conformer
3. Properties
3.1 Density
1.21
3.2 Melting Point
83-90℃
3.3 Boiling Point
364.3°C at 760 mmHg
3.4 Refractive Index
-4 ° (C=1, 80% AcOH)
3.5 Flash Point
145.3°C
3.6 Alpha
-4.5 o (C=1, 80% ACETIC ACID)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
26-27-36/37/39
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:425.481g/mol
  • Molecular Formula:C28H42O
  • Compound Is Canonicalized:True
  • Exact Mass:425.184
  • Monoisotopic Mass:425.184
  • Complexity:635
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:102A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHgAQCAAADWzhmAYyCILABgCI AiDSGAACAAAgAAAIiIGIAIkKIDKAkTCOYAAk1gEYiAes5vgOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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