UCSF

ZINC00814067

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 15 Yes

Popular Name: 4-(pyrrolidin-1-ylmethyl)benzoic acid 4-(pyrrolidin-1-ylmethyl)benzoic…

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CAS Numbers: 159691-25-5 , 193968-71-7

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) 2.06 0.82 -74.21 1 3 0 45 205.257 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 184 - 185 Acros Organics
MP 188 - 192 Enamine Building Blocks
MP 189 - 191 Enamine Building Blocks
MP 189...191 Enamine Building Blocks
melting_point 236 - 240 KeyOrganics
MP 236-240° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity >95% Matrix Scientific
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H315: Causes skin irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation; H332: Harmful if inhaled Acros Organics
Warnings IRRITANT Matrix Scientific
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% )