| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 1st, 2005 | 13 | Yes |
Popular Name: 1-Methyl-1H-indole-2-carboxylic acid 1-Methyl-1H-indole-2-carboxylic …
Find On: PubMed — Wikipedia — Google
CAS Numbers: 16136-58-6 , [16136-58-6]
1-methyl-1h-indole-2-carboxylicacid
1-methylindole-2-carboxylic acid
| 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) | 2.04 | 1.01 | -48.72 | 0 | 3 | -1 | 45 | 174.179 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 210 - 212 | Enamine Building Blocks |
| MP | 210...212 | Enamine Building Blocks |
| MP | 212 - 213 | Enamine Building Blocks |
| MP | 212-213°(dec.) | Oakwood Chemical |
| MP | 214° | Matrix Scientific |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 98% | 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; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| A3EZI9-1-V | Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral | Viruses | 8100 | 0.55 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| A3EZI9_9HEPC | A3EZI9 | Hepatitis C Virus NS3 Protease/helicase, 9hepc | 8100 | 0.55 | Binding ≤ 10μM |
