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51440-81-4 molecular structure
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3-{[(benzyloxy)carbonyl]amino}butanoic acid

ChemBase ID: 58847
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
C(=O)(CC(NC(=O)OCc1ccccc1)C)O
Canonical SMILES:
CC(CC(=O)O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C12H15NO4/c1-9(7-11(14)15)13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKey:
HYWJKPFAIAWVHP-UHFFFAOYSA-N

Cite this record

CBID:58847 http://www.chembase.cn/molecule-58847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(benzyloxy)carbonyl]amino}butanoic acid
IUPAC Traditional name
3-{[(benzyloxy)carbonyl]amino}butanoic acid
Synonyms
3-{[(Benzyloxy)carbonyl]amino}butanoic acid
Z-DL-β-Homoala-OH
Z-3-Aminobutyric acid
Z-DL-β-Homoalanine
Z-3-氨基丁酸
Z-DL-β-高丙氨酸
CAS Number
51440-81-4
MDL Number
MFCD02094550
PubChem SID
24864175
162063610
PubChem CID
304280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 304280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.15509  H Acceptors
H Donor LogD (pH = 5.5) 0.30744588 
LogD (pH = 7.4) -1.3947822  Log P 1.6687231 
Molar Refractivity 60.8016 cm3 Polarizability 23.83063 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129 - 131°C expand Show data source
Hydrophobicity(logP)
1.723 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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
Purity
≥98.0% (HPLC) expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C12H15NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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