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MFCD02258133 molecular structure
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2-(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)acetic acid

ChemBase ID: 151488
Molecular Formular: C13H23NO4
Molecular Mass: 257.32602
Monoisotopic Mass: 257.16270822
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NC1(CCCCC1)CC(=O)O
Canonical SMILES:
O=C(NC1(CCCCC1)CC(=O)O)OC(C)(C)C
InChI:
InChI=1S/C13H23NO4/c1-12(2,3)18-11(17)14-13(9-10(15)16)7-5-4-6-8-13/h4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKey:
GDTCTMDFEONLJC-UHFFFAOYSA-N

Cite this record

CBID:151488 http://www.chembase.cn/molecule-151488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)acetic acid
IUPAC Traditional name
{1-[(tert-butoxycarbonyl)amino]cyclohexyl}acetic acid
Synonyms
N-Boc-2-(1-aminocyclohexyl)acetic acid
N-Boc-2-(1-氨基环己基)乙酸
MDL Number
MFCD02258133
PubChem SID
162245641
PubChem CID
17040088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
713848 external link Add to cart Please log in.
Data Source Data ID
PubChem 17040088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.619658  H Acceptors
H Donor LogD (pH = 5.5) 1.3715653 
LogD (pH = 7.4) -0.40517366  Log P 2.304674 
Molar Refractivity 66.4796 cm3 Polarizability 26.41152 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97% expand Show data source
≥97.0% (HPLC) expand Show data source
97.0-103.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C13H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 713848 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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