Basic information
- CAS
158938-08-0- Standard SMILES
CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1- InChIKey
APIUMVXKBCYBSC-UHFFFAOYSA-N- Molecular formula
- C24H24O3
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.17254462
Names & identifiers
- Preferred name
- 158938-08-0 4-N-Pentoxyterphenyl-carbonic acid
- IUPAC
- 4-[4-(4-pentoxyphenyl)phenyl]benzoic acid
- English name
- [1,1':4',1''-Terphenyl]-4-carboxylic acid, 4''-(pentyloxy)-
- Molecular formula
- C24H24O3
- Molecular weight
- 360.45
Names & synonyms
158938-08-0RefChem:437496158938-08-0 4-N-Pentoxyterphenyl-carbonic acid691-410-44''-(Pentyloxy)-[1,1':4',1''-terphenyl]-4-carboxylic acid[1,1':4',1''-Terphenyl]-4-carboxylic acid, 4''-(pentyloxy)-4-[4-(4-pentoxyphenyl)phenyl]benzoic AcidAnidulafungin Impurity 3C24H24O3MFCD17019206Anidulafungin Side Chain AcidSidechainofAnidulafungin
Show more names
Anidulafungin Side Chainparapentyloxytribiphenylmacetic acid4-(4'-Pentoxy-4-biphenylyl)benzoic acid2-BROMO-5-METHYLPYRIDINE +C234:C240+C2004-{4-[4-(Pentyloxy)phenyl]phenyl}benzoic acid4''pentyloxy)-1,1“”'-terphenyl-4-carboxylic acid4″(PENTYLOXY1,1’:4’,1”-TERPHENYL]-4-CARBOXYLIC ACID
4''-(Pentyloxy)-1,1':4',1''-terphenyl-4-carboxylic acid4-(4''-pentyloxy-1,1':4',1''-terphenyl)-carboxylic acidSide chain of AnidulafunginSCHEMBL3074389APIUMVXKBCYBSC-UHFFFAOYSA-NAKOS015917919DS-8022SY020121
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Boiling point
- 557.9 · 557.9±43.0 °C(Predicted)
- Density
- 1.117 · 1.117
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.23 · 4.23±0.10(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C24H24O3/c1-2-3-4-17-27-23-15-13-21(14-16-23)19-7-5-18(6-8-19)20-9-11-22(12-10-20)24(25)26/h5-16H,2-4,17H2,1H3,(H,25,26)
- InChIKey
- APIUMVXKBCYBSC-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(C3=CC=C(OCCCCC)C=C3)C=C2)=CC=C(C(O)=O)C=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (75%)；Acute Tox. 4 (75%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
Chemistry & industry
Applications
Uses4''''-(Pentyloxy)-[1,1'':4'',1''''-terphenyl]-4-carboxylic Acid is an intermediate used in the synthesis of Anidulafungin (A673000) which is a semisynthetic echinocandin that inhibits glucan synthase, an enzyme important in the formation of (1→3)-β-D-glucan, a major fungal cell wall component, and thus is used as antifungal drug.
Upstream & downstream products
Upstream raw materials
Suppliers97 total
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
上海康恩博医药科技有限公司
Related reactions
15 records
Compound notes
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