Home > Compound List > Compound details
MFCD00168339 molecular structure
click picture or here to close

1,3-dihydroxy-octahydro-1H-1,3-benzodiazole-2-carboxylic acid; ethanol

ChemBase ID: 74021
Molecular Formular: C10H20N2O5
Molecular Mass: 248.2762
Monoisotopic Mass: 248.13722175
SMILES and InChIs

SMILES:
N1(C2C(CCCC2)N(C1C(=O)O)O)O.OCC
Canonical SMILES:
OC(=O)C1N(O)C2C(N1O)CCCC2.CCO
InChI:
InChI=1S/C8H14N2O4.C2H6O/c11-8(12)7-9(13)5-3-1-2-4-6(5)10(7)14;1-2-3/h5-7,13-14H,1-4H2,(H,11,12);3H,2H2,1H3
InChIKey:
IFIUWKMSXIXIFJ-UHFFFAOYSA-N

Cite this record

CBID:74021 http://www.chembase.cn/molecule-74021.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dihydroxy-octahydro-1H-1,3-benzodiazole-2-carboxylic acid; ethanol
IUPAC Traditional name
1,3-dihydroxy-hexahydro-2H-1,3-benzodiazole-2-carboxylic acid; ethyl alcohol
Synonyms
1,3-Dihydroxyperhydrobenzimidazol-2-carboxylic acid ethanolate tech
MDL Number
MFCD00168339
PubChem SID
162038940
PubChem CID
2736164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0396 external link Add to cart Please log in.
Data Source Data ID
PubChem 2736164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7106864  H Acceptors
H Donor LogD (pH = 5.5) -1.9871702 
LogD (pH = 7.4) -3.4998243  Log P -0.19868778 
Molar Refractivity 46.0521 cm3 Polarizability 18.947182 Å3
Polar Surface Area 84.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle