UCSF

ZINC19850333

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2008 23 Yes

Popular Name: 3-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid 3-{[4-(tert-butoxycarbonyl)piper…

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CAS Numbers: 500013-38-7 , [500013-38-7]

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) 2.55 6.19 -58.69 0 6 -1 73 319.381 5 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 173 - 175 Acros Organics
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin; H319: Causes serious eye irritation; H332: Harmful if inhaled Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; 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 XN: Harmful Acros Organics

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