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1322625-19-3 molecular structure
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(2S)-2-amino-6-[(1-aminoethyl)amino]-N-(1H-1,2,3,4-tetrazol-5-yl)hexanamide

ChemBase ID: 171564
Molecular Formular: C9H20N8O
Molecular Mass: 256.3081
Monoisotopic Mass: 256.1760073
SMILES and InChIs

SMILES:
CC(NCCCC[C@@H](C(=O)Nc1nnn[nH]1)N)N
Canonical SMILES:
CC(NCCCC[C@@H](C(=O)Nc1nnn[nH]1)N)N
InChI:
InChI=1S/C9H20N8O/c1-6(10)12-5-3-2-4-7(11)8(18)13-9-14-16-17-15-9/h6-7,12H,2-5,10-11H2,1H3,(H2,13,14,15,16,17,18)/t6?,7-/m0/s1
InChIKey:
AGEDBFMDKGPUEN-MLWJPKLSSA-N

Cite this record

CBID:171564 http://www.chembase.cn/molecule-171564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-6-[(1-aminoethyl)amino]-N-(1H-1,2,3,4-tetrazol-5-yl)hexanamide
IUPAC Traditional name
(2S)-2-amino-6-[(1-aminoethyl)amino]-N-(1H-1,2,3,4-tetrazol-5-yl)hexanamide
Synonyms
(2S)-2-Amino-6-[(1-iminoethyl)amino]-N-(1H-tetrazol-5-yl) Hexanamide, Hydrate Dihydrochloride
L-N6-(1-Iminoethyl) Lysine 5-Tetrazole Amide, Dihydrochloride
CAS Number
1322625-19-3
PubChem SID
164227474
PubChem CID
46781946

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I413030 external link Add to cart
PubChem 46781946 external link
Data Source Data ID Price
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I413030 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8983188  H Acceptors
H Donor LogD (pH = 5.5) -6.3794713 
LogD (pH = 7.4) -3.7827003  Log P -3.30238 
Molar Refractivity 70.1969 cm3 Polarizability 25.966543 Å3
Polar Surface Area 147.63 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
Tan Powder expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Hallinan, E.A., et al.: J. Med. Chem., 45, 1686 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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