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Tert-butyl (4-aminobutyl)carbamate structure
Tert-butyl (4-aminobutyl)carbamate structure

Tert-butyl (4-aminobutyl)carbamate

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CAS No.:132388-59-1
Molecular Weight:596.683
1. Names and Identifiers
1.1 Name
Tert-butyl (4-aminobutyl)carbamate
1.2 CAS No.
132388-59-1
1.3 CID
640248
1.4 Molecular Formula
C6H18O2Si2 (isomer)
1.5 Inchi
InChI=1S/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/t34-/m0/s1
1.6 InChkey
KJYAFJQCGPUXJY-UMSFTDKQSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)CC(C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
1.8 Isomers Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)C[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
2. Properties
3.1 Melting point
205℃
3.1 Refractive index
-19 ° (C=1, DMF)
3.1 Vapour pressure
2.26E-31mmHg at 25°C
3.1 Precise Quality
596.23100
3.1 PSA
104.73000
3.1 logP
7.25850
3. Safety and Handling
4.1 Risk Statements
53
4.1 Safety Statements
S24/25
4.1 Hazard Class
IRRITANT
4.1 Hazard Declaration
H413
4.1 RIDADR
UN 3077 9 / PGIII
4.1 WGK Germany
2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:596.683g/mol
  • Molecular Formula:C6H18O2Si2
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.6
  • Exact Mass:596.23112213
  • Monoisotopic Mass:596.23112213
  • Complexity:931
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:105
  • Heavy Atom Count:45
  • 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
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