| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 14th, 2006 | 13 | Yes |
Popular Name: 3-(1H-imidazol-1-ylmethyl)aniline 3-(1H-imidazol-1-ylmethyl)aniline
Find On: PubMed — Wikipedia — Google
CAS Numbers: 120107-85-9 , [120107-85-9]
3-((1H-imidazol-1-yl)methyl)aniline
3-(1H-imidazol-1-ylmethyl)aniline dihydrochloride
3-Imidazol-1-ylmethyl-phenylamine
3-[(1H-Imidazol-1-yl)methyl]aniline
benzenamine, 3-(1H-imidazol-1-ylmethyl)-
| 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) | 0.64 | 5.63 | -7.87 | 2 | 3 | 0 | 44 | 173.219 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 72 - 74 | Acros Organics |
| MP | 73-75° | Oakwood Chemical |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| H phrase | H332: Harmful if inhaled | Acros Organics |
| H phrase | H332: Harmful if inhaled; H315: Causes skin irritation; H302: Harmful if swallowed; H319: Causes serious eye irritation; H312: Harmful in contact with skin; H335: May cause respiratory irritation | 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 | S23: Do not breathe gas/fumes/vapour/spray. | Acros Organics |
| S phrase | S23: Do not breathe gas/fumes/vapour/spray.; 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 |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1-2-E | Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 390 | 0.69 | Binding ≤ 10μM |
| C11B2-1-E | Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 603 | 0.67 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1_HUMAN | P15538 | Cytochrome P450 11B1, Human | 389.045145 | 0.69 | Binding ≤ 1μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 600 | 0.67 | Binding ≤ 1μM |
| C11B1_HUMAN | P15538 | Cytochrome P450 11B1, Human | 389.045145 | 0.69 | Binding ≤ 10μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 600 | 0.67 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Glucocorticoid biosynthesis | |
| Mineralocorticoid biosynthesis |
