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10109-05-4 molecular structure
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2-amino-3-(1H-1,2,4-triazol-3-yl)propanoic acid

ChemBase ID: 131134
Molecular Formular: C5H8N4O2
Molecular Mass: 156.14262
Monoisotopic Mass: 156.06472552
SMILES and InChIs

SMILES:
c1[nH]nc(n1)CC(C(=O)O)N
Canonical SMILES:
OC(=O)C(Cc1n[nH]cn1)N
InChI:
InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)
InChIKey:
CAPORZWUTKSILW-UHFFFAOYSA-N

Cite this record

CBID:131134 http://www.chembase.cn/molecule-131134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(1H-1,2,4-triazol-3-yl)propanoic acid
IUPAC Traditional name
triazolealanine
Synonyms
(±)-2-Amino-3-(1,2,4-triazol-3-yl)propionic acid
DL-1,2,4-Triazole-3-alanine
β-(1,2,4-Triazol-3-yl)-DL-alanine
CAS Number
10109-05-4
EC Number
233-301-2
MDL Number
MFCD00055957
PubChem SID
24900592
162225412
PubChem CID
92235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.7910647  H Acceptors
H Donor LogD (pH = 5.5) -3.401593 
LogD (pH = 7.4) -3.424364  Log P -3.4018447 
Molar Refractivity 37.4329 cm3 Polarizability 13.957019 Å3
Polar Surface Area 104.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T9299 external link
Linkage
Inhibitory histidine analog.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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