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404004-37-1 molecular structure
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tert-butyl N-[4-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)butyl]carbamate

ChemBase ID: 156840
Molecular Formular: C14H23N3O6
Molecular Mass: 329.34892
Monoisotopic Mass: 329.15868547
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCCCNC(=O)ON1C(=O)CCC1=O
Canonical SMILES:
O=C(ON1C(=O)CCC1=O)NCCCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H23N3O6/c1-14(2,3)22-12(20)15-8-4-5-9-16-13(21)23-17-10(18)6-7-11(17)19/h4-9H2,1-3H3,(H,15,20)(H,16,21)
InChIKey:
XLYQODSXGANGRY-UHFFFAOYSA-N

Cite this record

CBID:156840 http://www.chembase.cn/molecule-156840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[4-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)butyl]carbamate
IUPAC Traditional name
tert-butyl N-[4-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}amino)butyl]carbamate
Synonyms
tert-Butyl N-succinimidyl N,N′-tetramethylenedicarbamate
N-琥珀酰亚胺基 N,N′-四亚甲基二(氨基甲酸)叔丁酯
CAS Number
404004-37-1
MDL Number
MFCD00800299
PubChem SID
24888744
162250977
PubChem CID
4360590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
87837 external link Add to cart Please log in.
Data Source Data ID
PubChem 4360590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.110072  H Acceptors
H Donor LogD (pH = 5.5) 0.30880618 
LogD (pH = 7.4) 0.30880612  Log P 0.30880618 
Molar Refractivity 79.1037 cm3 Polarizability 31.076647 Å3
Polar Surface Area 114.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134-139 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (N) expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C14H23N3O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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