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247193-74-4 molecular structure
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2-{4,7,10-tris[(tert-butoxy)carbonyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetic acid

ChemBase ID: 142629
Molecular Formular: C25H46N4O8
Molecular Mass: 530.65474
Monoisotopic Mass: 530.33156445
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)O
Canonical SMILES:
OC(=O)CN1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C25H46N4O8/c1-23(2,3)35-20(32)27-12-10-26(18-19(30)31)11-13-28(21(33)36-24(4,5)6)15-17-29(16-14-27)22(34)37-25(7,8)9/h10-18H2,1-9H3,(H,30,31)
InChIKey:
NDHHFZCDHYVCTI-UHFFFAOYSA-N

Cite this record

CBID:142629 http://www.chembase.cn/molecule-142629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4,7,10-tris[(tert-butoxy)carbonyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetic acid
IUPAC Traditional name
[4,7,10-tris(tert-butoxycarbonyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid
Synonyms
(4,7,10-Tri-Boc-1,4,7,10-tetraazacyclodecan-1-yl)acetic acid
1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecane
(4,7,10-三叔丁氧羰基-1,4,7,10-四氮杂环癸-1-基)乙酸
1,4,7-三叔丁氧羰基-10-(羧甲基)-1,4,7,10-四氮杂环十二烷
CAS Number
247193-74-4
MDL Number
MFCD11226800
PubChem SID
162236855
PubChem CID
45356713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
711667 external link Add to cart Please log in.
Data Source Data ID
PubChem 45356713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0753382  H Acceptors
H Donor LogD (pH = 5.5) -0.44533768 
LogD (pH = 7.4) -0.66013265  Log P -0.44187817 
Molar Refractivity 137.2622 cm3 Polarizability 53.922382 Å3
Polar Surface Area 129.16 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-142 °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 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
≥97.5% (TLC) expand Show data source
98% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C25H46N4O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711667 external link
Application
Building block used to attach the Cyclen azacrown to a molecular scaffold1; selective cleavage of the HIV-1 TAR-RNA with a peptide-cyclen conjugate2
Packaging
250 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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