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317-34-0 molecular structure
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bis(1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione) ethane-1,2-diamine hydrate

ChemBase ID: 156253
Molecular Formular: C16H26N10O5
Molecular Mass: 438.44164
Monoisotopic Mass: 438.20876398
SMILES and InChIs

SMILES:
Cn1c2c(c(=O)n(c1=O)C)nc[nH]2.Cn1c2c(c(=O)n(c1=O)C)nc[nH]2.C(CN)N.O
Canonical SMILES:
Cn1c(=O)n(C)c2c(c1=O)nc[nH]2.Cn1c(=O)n(C)c2c(c1=O)nc[nH]2.NCCN.O
InChI:
InChI=1S/2C7H8N4O2.C2H8N2.H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;/h2*3H,1-2H3,(H,8,9);1-4H2;1H2
InChIKey:
FCDVEQMNVIBKAU-UHFFFAOYSA-N

Cite this record

CBID:156253 http://www.chembase.cn/molecule-156253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione) ethane-1,2-diamine hydrate
IUPAC Traditional name
bis(constant-T) ethylenediamine hydrate
Synonyms
(Theophylline)2 · Ethylenediamine
3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, cmpd. with 1,2-ethanediamine (2:1)
Theophylline hemiethylenediamine complex
Aminophylline hydrate
CAS Number
317-34-0
EC Number
206-264-5
MDL Number
MFCD00149665
PubChem SID
162250391
PubChem CID
16218860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
09249 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.435562  H Acceptors
H Donor LogD (pH = 5.5) -0.8089867 
LogD (pH = 7.4) -0.80867964  Log P -0.808639 
Molar Refractivity 43.6248 cm3 Polarizability 16.129337 Å3
Polar Surface Area 69.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
XH5600000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Impurities
~1 mol/mol water expand Show data source
Linear Formula
2C7H8N4O2 · H2NCH2CH2NH2 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 09249 external link
Biochem/physiol Actions
Non-selective phosphodiesterase (PDE) inhibitor. Diuretic; cardiac stimulant; smooth muscle relaxant.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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