Basic information
- CAS
853220-52-7- Standard SMILES
COc1cccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)c1- InChIKey
FABQUVYDAXWUQP-UHFFFAOYSA-N- Molecular formula
- C19H18N4O3
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.13789045
Overview
N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine is a member of pyrimidines.
Names & identifiers
- Preferred name
- N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
- IUPAC
- 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
- English name
- Wnt Agonist
- Molecular formula
- C19H18N4O3
- Molecular weight
- 350.37
Names & synonyms
853220-52-7DTXSID401339563N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamineRefChem:1092209DTXCID401769136BML-284Wnt AgonistN4-(Benzo[d][1,3]dioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamineBML 284N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine2-Amino-4-(3,4-(methylenedioxy)benzylamino)-6-(3-methoxyphenyl)pyrimidineN4-[(2H-1,3-benzodioxol-5-yl)methyl]-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
Show more names
BML-284AMBMPCS-23762-Amino-4-[3Wnt Agonist IWnt agonist 1BML-284 (BML 284
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamineMFCD09908087Wnt agonist 1;AMBMPAMBMP?Wnt Agonist I in DMSOSCHEMBL430891Wnt agonist 1(BML-284)orb1304496
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 91.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 455
Physicochemical properties
- Boiling point
- 623.4 · 623.4±65.0 °C(Predicted)
- Density
- 1.353 · 1.353±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 20 mg/mL, · DMSO: soluble20mg/mL, clear
- form
- Yellowish sticky solid
- pka
- 6.62 · 6.62±0.10(Predicted)
- color
- white to beige
- InChI
- 1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)
- InChIKey
- FABQUVYDAXWUQP-UHFFFAOYSA-N
- SMILES
- N(Cc3cc4c(cc3)OCO4)c1nc(nc(c1)c2cc(ccc2)OC)N
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesCID 11210285 hydrochloride has been used as a Wnt agonist.
Suppliers90 total
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
上海波以尔化工有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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