CAS 444583-13-5 2-{2-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-isoindol-1-yl}acetic acid (HCID 58777860)

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Basic information

CAS: 444583-13-5
Standard SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C1CC(=O)O
InChIKey: XSSWFYSBSGAYOD-UHFFFAOYSA-N
Molecular formula: C15H19NO4
Average molar mass: 277.31 g/mol
Monoisotopic mass: 277.13140809

Names & identifiers

Preferred name: 2-{2-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-isoindol-1-yl}acetic acid
IUPAC: 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acid
English name: 2-(2-(tert-Butoxycarbonyl)isoindolin-1-yl)acetic acid
Molecular formula: C15H19NO4
Molecular weight: 277.32

Names & synonyms

2-{2-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-isoindol-1-yl}acetic acid2-(2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindol-1-yl)acetic acidRefChem:452357989-003-4444583-13-52-(2-(tert-Butoxycarbonyl)isoindolin-1-yl)acetic acid2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-1-yl]acetic acidSCHEMBL48588602-Boc-isoindoline-1-acetic AcidDTXSID70730009XSSWFYSBSGAYOD-UHFFFAOYSA-NUSA58313

Show more names

1H-Isoindole-1-acetic acid, 2-[(1,1-dimethylethoxy)carbonyl]-2,3-dihydro-

MFCD13195382AKOS022175989SB65461SY216548EN300-3033862-(2-(tert-Butoxycarbonyl)isoindolin-1-yl)aceticacidZ1505705729[2-(tert-Butoxycarbonyl)-2,3-dihydro-1H-isoindol-1-yl]acetic acid

Database identifiers

CAS: 444583-13-5
PubChem CID: 58777860

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 388

Physicochemical properties

storage temp.: 2 · 2-8°C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.