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27019-47-2 molecular structure
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4-methylbenzene-1-sulfonic acid benzyl 3-aminopropanoate

ChemBase ID: 102275
Molecular Formular: C17H21NO5S
Molecular Mass: 351.41734
Monoisotopic Mass: 351.11404378
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)O.NCCC(=O)OCc1ccccc1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)O.NCCC(=O)OCc1ccccc1
InChI:
InChI=1S/C10H13NO2.C7H8O3S/c11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,11H2;2-5H,1H3,(H,8,9,10)
InChIKey:
FRHWYVGCFUQMJR-UHFFFAOYSA-N

Cite this record

CBID:102275 http://www.chembase.cn/molecule-102275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonic acid benzyl 3-aminopropanoate
IUPAC Traditional name
benzyl 3-aminopropanoate para-toluene sulfonate
toluenesulfonic acid benzyl 3-aminopropanoate
Synonyms
beta-Alanine benzyl ester p-toluenesulfonate
H-beta-Ala-Obzl Tos
β-ALANINE BENZYL ESTER-p-TOLUENESULFONATE
β-Alanine benzyl ester p-toluenesulfonate salt
β-氨基丙酸苄酯 对甲苯磺酸盐
CAS Number
27019-47-2
MDL Number
MFCD00039061
PubChem SID
162091196
24890510
PubChem CID
13502100

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0033357  LogD (pH = 7.4) -0.90612197 
Log P 0.9599044  Molar Refractivity 50.0845 cm3
Polarizability 19.978762 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-139°C 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
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H13NO2 · C7H8O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A1139 external link
Biochem/physiol Actions
β-Alanine benzyl ester (β-Ala-OBzl) is used in the biochemical synthesis of β-alanyl peptides via aminopeptidase(s).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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