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MFCD00150084 molecular structure
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bis(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid) hydrate hydrochloride

ChemBase ID: 150402
Molecular Formular: C30H33ClN14O5
Molecular Mass: 705.12682
Monoisotopic Mass: 704.24468791
SMILES and InChIs

SMILES:
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c1ccc(cc1)C(=O)O.CN(Cc1cnc2c(n1)c(nc(n2)N)N)c1ccc(cc1)C(=O)O.O.Cl
Canonical SMILES:
Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)O)C.Nc1nc(N)c2c(n1)ncc(n2)CN(c1ccc(cc1)C(=O)O)C.O.Cl
InChI:
InChI=1S/2C15H15N7O2.ClH.H2O/c2*1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;;/h2*2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);1H;1H2
InChIKey:
WNEOWYPFBJYPOO-UHFFFAOYSA-N

Cite this record

CBID:150402 http://www.chembase.cn/molecule-150402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid) hydrate hydrochloride
IUPAC Traditional name
bis(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid) hydrate hydrochloride
Synonyms
N10-Methyl-4-amino-4-deoxypteroic acid
4-[N-(2,4-Diamino-6-pteridinylmethyl)-N-methylamino]benzoic acid hemihydrochloride hydrate
N10-甲基-4-氨基-4-脱氧蝶酸
4-[N-(2,4-二氨基-6-蝶啶甲基)-N-甲氨基]苯甲酸 半盐酸盐 水合物
MDL Number
MFCD00150084
PubChem SID
162244563
24888549
PubChem CID
16218623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
861553 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.708153  H Acceptors
H Donor LogD (pH = 5.5) 0.030896243 
LogD (pH = 7.4) -1.7467482  Log P 0.887536 
Molar Refractivity 91.123 cm3 Polarizability 32.655552 Å3
Polar Surface Area 144.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
255 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
43-52/53 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C15H15N7O2 · 0.5HCl · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 861553 external link
Packaging
25, 100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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