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126631-93-4 molecular structure
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8-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}octanoic acid

ChemBase ID: 38508
Molecular Formular: C23H27NO4
Molecular Mass: 381.46478
Monoisotopic Mass: 381.19400835
SMILES and InChIs

SMILES:
C(CCCCCCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
OC(=O)CCCCCCCNC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H27NO4/c25-22(26)14-4-2-1-3-9-15-24-23(27)28-16-21-19-12-7-5-10-17(19)18-11-6-8-13-20(18)21/h5-8,10-13,21H,1-4,9,14-16H2,(H,24,27)(H,25,26)
InChIKey:
QZQXRZXYWVQWAY-UHFFFAOYSA-N

Cite this record

CBID:38508 http://www.chembase.cn/molecule-38508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}octanoic acid
IUPAC Traditional name
8-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}octanoic acid
Synonyms
8-(Fmoc-amino)caprylic acid
8-(Fmoc-amino)octanoic acid
Fmoc-8-Aoc-OH
Fmoc-8-aminooctanoic acid
8-(芴甲氧羰基氨基)辛酸
N-Fmoc-8-氨基辛酸
CAS Number
126631-93-4
MDL Number
MFCD00235890
Beilstein Number
8286497
PubChem SID
161001815
24871669
PubChem CID
2756091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.931998  H Acceptors
H Donor LogD (pH = 5.5) 4.109035 
LogD (pH = 7.4) 2.347174  Log P 4.7805014 
Molar Refractivity 107.9416 cm3 Polarizability 43.20833 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false 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
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C23H27NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47998 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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