Basic information
- CAS
152699-63-3- Standard SMILES
Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1- InChIKey
VDJWRMQQXQBYIO-UHFFFAOYSA-N- Molecular formula
- C22H19NO4
- Average molar mass
- 361.4 g/mol
- Monoisotopic mass
- 361.13140809
Names & identifiers
- Preferred name
- Dibenzyl 5-aminoisophthalate
- IUPAC
- dibenzyl 5-aminobenzene-1,3-dicarboxylate
- English name
- DIBENZYL 5-AMINOISOPHTHALATE
- Molecular formula
- C22H19NO4
- Molecular weight
- 361.39
Names & synonyms
DIBENZYL 5-AMINOISOPHTHALATE152699-63-3DTXSID80427519RefChem:337274DTXCID60378353dibenzyl 5-aminobenzene-1,3-dicarboxylateMFCD030930653,5-dibenzyloxycarbonylanilineSCHEMBL49937143,5-dibenzyloxycarbonyl-anilineDIBENZYL5-AMINOISOPHTHALATEVDJWRMQQXQBYIO-UHFFFAOYSA-N
Show more names
5-Aminoisophthalicaciddibenzylester5-aminometabenzenedimacetic acidibenzyl ester5-aminobenzene-1,3-dicarboxylic acid dibenzyl e5-aminobenzene-1,3-dicarboxylic acid dibenzyl ester1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-bis(phenylmethyl) ester5-Aminoisophthalic acid dibenzyl ester~Dibenzyl 5-aminobenzene-1,3-dicarboxylate5-Aminobenzene-1,3-dicarboxylic acid dibenzyl ester~5-Aminoisophthalic acid dibenzyl ester
AKOS024318947SB836485-Amino-isophthalic acid dibenzyl esterSY574046ST50408399G65919F576709phenylmethyl 5-amino-3-[benzyloxycarbonyl]benzoate
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 78.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 441
Physicochemical properties
- Melting point
- 116 · 116-118°C
- Boiling point
- 561.3 · 561.3±40.0 °C(Predicted)
- Density
- 1.25 · 1.250±0.06 g/cm3(Predicted)
- pka
- 2.21 · 2.21±0.10(Predicted)
- BRN
- 744276 · 744276
- CAS DataBase Reference
- 152699 · 152699-63-3
- Safety Statements
- 22 · 22-24/25
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
- safety_code
- 22-24/25
Chemistry & industry
Suppliers12 total
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
上海玉函化工有限公司021-61469567 13774476675 · [email protected]
上海腾骞生物科技有限公司021-50895067 18616507272;13681616114;15020344067 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
16 records
Compound notes
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