| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 12 | Yes |
Popular Name: Isoquinoline-1-carbonitrile Isoquinoline-1-carbonitrile
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1198-30-7 , 125771-26-8 , [1198-30-7]
| 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 | 1.6 | -7.92 | 0 | 2 | 0 | 37 | 154.172 | 0 | ↓ |
| Lo Low (pH 4.5-6) | 2.04 | 1.67 | -34.3 | 1 | 2 | 1 | 38 | 155.18 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 87-91? | Alfa-Aesar |
| Melting_Point | 87-91° | Alfa-Aesar |
| MP | 88 - 90 | Enamine Building Blocks |
| MP | 88...90 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks |
| MP | 90 - 92 | Enamine Building Blocks |
| purity | 95 | Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| PUBCHEM_PATENT_ID | EP0435235A1; EP0435235B1; US5116985 | IBM Patent Data |
| H phrase | H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P264: Wash face, hands and any exposed skin thoroughly after handling; P270: Do not eat, drink or smoke when using this product; P302 + P352: IF ON SKIN: Wash with plenty of | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
