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1070-11-7 molecular structure
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(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol

ChemBase ID: 168283
Molecular Formular: C10H24N2O2
Molecular Mass: 204.30976
Monoisotopic Mass: 204.18377802
SMILES and InChIs

SMILES:
C([C@H](NCCN[C@@H](CC)CO)CO)C
Canonical SMILES:
CC[C@H](NCCN[C@H](CO)CC)CO
InChI:
InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKey:
AEUTYOVWOVBAKS-UWVGGRQHSA-N

Cite this record

CBID:168283 http://www.chembase.cn/molecule-168283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol
IUPAC Traditional name
ethambutol
Synonyms
(S,S)-2,2’-(1,2-Ethanediyldiimino)-bis-1-butanol Dihydrochloride
Dexambutol
Ebutol
Etibi
Etapiam
Myambutol
Mycobutol
Sural
Tibutol
EMB
Ethambutol Dihydrochloride
CAS Number
1070-11-7
PubChem SID
162262415
PubChem CID
14052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E889800 external link Add to cart
PubChem 14052 external link
Data Source Data ID Price
TRC
E889800 external link Add to cart Please log in.
Data Source Data ID
PubChem 14052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.819909  H Acceptors
H Donor LogD (pH = 5.5) -4.4261327 
LogD (pH = 7.4) -2.2525384  Log P -0.059291072 
Molar Refractivity 57.888 cm3 Polarizability 23.439148 Å3
Polar Surface Area 64.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
200-202°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E889800 external link
Antibacterial (tuberculostatic).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wilkinson, et al.: J. Med. Chem., 5, 835 (1962)
  • • Kulig, et al.: Diss. Pharm. Pharmacol., 23, 463 (1962)
  • • Lee, C.S., et al.: Anal. Profiles Drug Subs., 7, 231 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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