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73978-41-3 molecular structure
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(2,4-diaminopteridin-6-yl)methanol hydrochloride

ChemBase ID: 92236
Molecular Formular: C7H9ClN6O
Molecular Mass: 228.63896
Monoisotopic Mass: 228.05263662
SMILES and InChIs

SMILES:
n1c2c(nc(c1)CO)c(nc(n2)N)N.Cl
Canonical SMILES:
OCc1cnc2c(n1)c(N)nc(n2)N.Cl
InChI:
InChI=1S/C7H8N6O.ClH/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;/h1,14H,2H2,(H4,8,9,10,12,13);1H
InChIKey:
XZHMPUJCSYVIQL-UHFFFAOYSA-N

Cite this record

CBID:92236 http://www.chembase.cn/molecule-92236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4-diaminopteridin-6-yl)methanol hydrochloride
IUPAC Traditional name
(2,4-diaminopteridin-6-yl)methanol hydrochloride
Synonyms
2,4-Diamino-6-(hydroxymethyl)pteridine hydrochloride
(2,4-diaminopteridin-6-yl)methanol hydrochloride hydrate
2,4-Diaminopyrimido[4,5-b]pyrazine-6-methanol Monohydrochloride
4-Diamino-6-pteridinemethanol Hydrochloride
(2,4-Diaminopteridin-6-yl)methanol hydrochloride
2,4-Diamino-6-(hydroxymethyl)pteridine hydrochloride
(2,4-diaminopteridin-6-yl)methanol hydrochloride
2,4-二氨基-6-羟甲基蝶啶 盐酸盐
CAS Number
73978-41-3
MDL Number
MFCD08435843
MFCD00191246
PubChem SID
24878547
162078934
PubChem CID
2725059

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.829903  H Acceptors
H Donor LogD (pH = 5.5) -1.370043 
LogD (pH = 7.4) -1.3699155  Log P -1.3699137 
Molar Refractivity 51.6415 cm3 Polarizability 18.395554 Å3
Polar Surface Area 123.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 °C(lit.) expand Show data source
220°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H8N6O ·HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 541575 external link
Packaging
25 g in glass bottle
Application
Reactant involved in the synthesis of prodrugs1
Toronto Research Chemicals - D416395 external link
Methotrexate intermediate.

REFERENCES

REFERENCES

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  • • Feng, Y., et al.: J. Med. Chem., 49, 770 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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