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120042-14-0 molecular structure
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(2S)-2-amino-4-azidobutanoic acid

ChemBase ID: 159803
Molecular Formular: C4H8N4O2
Molecular Mass: 144.13192
Monoisotopic Mass: 144.06472552
SMILES and InChIs

SMILES:
C(=O)([C@H](CCN=[N+]=[N-])N)O
Canonical SMILES:
[N-]=[N+]=NCC[C@@H](C(=O)O)N
InChI:
InChI=1S/C4H8N4O2/c5-3(4(9)10)1-2-7-8-6/h3H,1-2,5H2,(H,9,10)/t3-/m0/s1
InChIKey:
NNWQLZWAZSJGLY-VKHMYHEASA-N

Cite this record

CBID:159803 http://www.chembase.cn/molecule-159803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-azidobutanoic acid
IUPAC Traditional name
(2S)-2-amino-4-azidobutanoic acid
Synonyms
(2S)-2-Amino-4-azido-butanoic Acid
4-Azido-homoalanine
AHA
2(S)-Amino-4-azido-butanoic Acid
CAS Number
120042-14-0
PubChem SID
162253938
PubChem CID
147480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A584000 external link Add to cart
PubChem 147480 external link
Data Source Data ID Price
TRC
A584000 external link Add to cart Please log in.
Data Source Data ID
PubChem 147480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7602977  H Acceptors
H Donor LogD (pH = 5.5) -3.121919 
LogD (pH = 7.4) -3.125072  Log P -3.8576114 
Molar Refractivity 33.1989 cm3 Polarizability 12.564916 Å3
Polar Surface Area 92.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
197-202°C (dec.) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A584000 external link
A novel mutagenic amino acid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Owais, W.M., et al.: Mutation Res., 118, 229 (1983)
  • • Mangold, J.B., et al.: The Pharmacologist, 27, 296 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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