| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 13 | Yes |
Popular Name: Methyl indole-6-carboxylate Methyl indole-6-carboxylate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 50820-65-0 , N/A , [50820-65-0]
1H-Indole-6-carboxylic acid, methyl ester
Indole-6-carboxylic acid methyl ester
methyl 1H-indole-6-carboxylate
Methyl indole-6-carboxylate, 97%
| 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) | 2.31 | 5.16 | -7.96 | 1 | 3 | 0 | 42 | 175.187 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 2.02 | 5.47 | -43.84 | 1 | 3 | 1 | 40 | 176.195 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 76 - 80 | Acros Organics |
| MP | 77 | TCI |
| Melting_Point | 78-80? | Alfa-Aesar |
| MP | 78-80° | Matrix Scientific |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Matrix Scientific |
| PUBCHEM_PATENT_ID | EP0993458A1; WO1998057953A1; WO1999003855A1 | IBM Patent Data |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H312: Harmful in contact with skin; H302: Harmful if swallowed; H335: May cause respiratory irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| Warnings | Irritant/Store in Freezer | 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 | R21/22: Harmful in contact with skin and if swallowed. | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed.; 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.