UCSF

ZINC15020408

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 15 No

Popular Name: tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate tert-butyl 1-oxa-6-azaspiro[2.5]…

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CAS Numbers: 147804-30-6 , [147804-30-6]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 3.86 -6.69 0 4 0 42 213.277 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 45-48? Alfa-Aesar
MP 45-48° Matrix Scientific
MP 46 - 48 Enamine Building Blocks
MP 46...48 Enamine Building Blocks
MP 50-52° Oakwood Chemical
melting_point 55 - 56 KeyOrganics
Mp [°C] 58 - 59 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity >95% Matrix Scientific
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with wate Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.