Basic information
- CAS
36093-85-3- Standard SMILES
Nc1nc(N)c2nc(CNc3ccc(C(=O)O)cc3)cnc2n1- InChIKey
OSYSFOFKQDNPGP-UHFFFAOYSA-N- Molecular formula
- C14H13N7O2
- Average molar mass
- 311.3 g/mol
- Monoisotopic mass
- 311.11307268
Names & identifiers
- Preferred name
- 4-(N-((2,4-diamino-6-pteridinyl)methyl)amino)benzoic acid
- IUPAC
- 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid
- English name
- 4-(N-[2,4-DIAMINO-6-PTERIDINYLMETHYL]-AMINO)BENZOIC ACID SODIUM SALT
- Molecular formula
- C14H13N7O2
- Molecular weight
- 311.3
Names & synonyms
36093-85-34-Pmab4-(N-((2,4-Diamino-6-pteridinyl)methyl)amino)benzoic acidDTXSID30189675RefChem:97525DTXCID901121664-Aminodeoxopteroic Acid4-[(2,4-diaminopteridin-6-yl)methylamino]benzoic acid4-[[(2,4-diamino-6-pteridinyl)methyl]amino]Benzoic acidBenzoic acid, 4-[[(2,4-diamino-6-pteridinyl)methyl]amino]-4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoic acid4-(((2,4-Diaminopteridin-6-yl)methyl)amino)benzoic acid
Show more names
Testosterone-13C2Aminopteroic acid4-AMINO-4-DEOXYPTEROIC ACID SODIUM SALT4-[N-(2,4-DIAMINO-6-PTERIDINYLMETHYL)AMINO]BENZOIC ACID SODIUM4-(N-[2,4-DIAMINO-6-PTERIDINYLMETHYL]-AMINO)BENZOIC ACID SODIUM SALT
Benzoic acid, 4-(((2,4-diamino-6-pteridinyl)methyl)amino)-C14H13N7O2OSYSFOFKQDNPGP-UHFFFAOYSA-NSCHEMBL1287876SCHEMBL14417311DB-348996CS-0183140
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 153 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 416
Physicochemical properties
- Melting point
- 226 °C · >226°C (dec.)
- Boiling point
- 681.786 · 681.786±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.607 · 1.607±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly, Heated), Methaol (Slightly)
- form
- Solid
- pka
- 4.529 · 4.529±0.10(predicted)
- color
- Yellow to Dark Brown
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36
- WGK Germany
- 3 · 3
Safety & regulation
Safety data
- wgk
- 3
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36
Chemistry & industry
Applications
Uses4-(N-[2,4-DIAMINO-6-PTERIDINYLMETHYL]-AMINO)BENZOIC ACID SODIUM SALT is an intermediate for the synthesis of Aminopterin (A628850), a folic acid antagonist. They can also be used as precursors for De Novo synthesis of antifolates: A novel class of antimalarials.
Upstream & downstream products
Downstream products
Suppliers10 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
上海陶素生化科技有限公司021-33632979 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
Related reactions
3 records
Compound notes
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