Basic information
- CAS
6306-54-3- Standard SMILES
CC(C)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O- InChIKey
UUIPGCXIZVZSEC-JTQLQIEISA-N- Molecular formula
- C13H13NO4
- Average molar mass
- 247.25 g/mol
- Monoisotopic mass
- 247.0844579
Names & identifiers
- Preferred name
- (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid
- IUPAC
- (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid
- English name
- Pht-Val-OH
- Molecular formula
- C13H13NO4
- Molecular weight
- 247.25
Names & synonyms
6306-54-3PHT-VAL-OH(S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acidMFCD00191000(S)-N-PhthaloylvalinePhthaloyl-L-Valine(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acidN-Phthaloyl-L-valine(2S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methyl-butanoic acidNSC22912(S)-2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-methylbutanoic acidN,N-PHTHALOYL-L-VALINE
Show more names
Pht-Val2-Phthalimido-3-methylbutanoic acid
NSC-27515N-Phthalyl-L-valinePHTHALYL-L-VALINENCIStruc1_000534NCIStruc2_000483SCHEMBL542855CHEMBL1741470[(2S)-1-Methoxy-3-methyl-1-oxobutan-2-yl]azanium;chloride
Database identifiers
- CAS
6306-54-3- PubChem CID
- 229337
- ChEMBL
CHEMBL1741470- EC Number
- 877-142-2
- Nikkaji
- J1.037.206B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Melting point
- 114 · 114-115 °C
- Boiling point
- 416.5 · 416.5±28.0 °C(Predicted)
- Density
- 1.353 · 1.353±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 3 · 3+-.0.10(Predicted)
- Appearance
- White to off-white Solid
- NIST Chemistry Reference
- 2 · 2-Isoindolineacetic acid, 1,3-dioxo-«alpha»-isopropyl-, l-,(6306-54-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- RIDADR
- 2811 · UN2811
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
- ridadr
- UN2811
- risk_code
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T
- safety_code
- 45
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers38 total
北京华美互利生物化工010-56205725 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [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]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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