UCSF

ZINC00152520

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: 4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one 4-Methyl-1,3,4,5-tetrahydro-2H-1…

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CAS Numbers: 09/01/67 , 3967-01-9 , [3967-01-9]

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) 3.28 -2.17 -5.85 2 3 0 41 176.219 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 180 - 183 Acros Organics
MP 182 - 184 Enamine Building Blocks
MP 182...184 Enamine Building Blocks
MP 186° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H302: Harmful if swallowed; H335: May cause respiratory 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful 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% )