UCSF

ZINC00896098

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 10 Yes

Popular Name: Isoquinoline Isoquinoline

Find On: PubMed — Wikipedia — Google

CAS Numbers: 119-65-3 , 21364-46-5 , 36556-06-6 , [119-65-3]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.05 0.55 -5.18 0 1 0 12 129.162 0 ↓
Lo Low (pH 4.5-6) 2.05 0.65 -30.72 1 1 1 14 130.17 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.81e+00 g/l DrugBank-experimental
Mp [°C] 24 - 28 Acros Organics
Melting_Point 24-27? Alfa-Aesar
Melting_Point 24-27° Alfa-Aesar
Boiling_Point 241-243? Alfa-Aesar
Boiling_Point 241-243° Alfa-Aesar
BP [°C] 242 Acros Organics
BP 242-243° Oakwood Chemical
MP 26-28° Oakwood Chemical
Purity 95% Fluorochem
UniProt Database Links COOMT_COPJA; IORA_BREDI; IORB_BREDI; RNC_ECOLI; TSPOA_HUMAN; TSPO_BOVIN; TSPO_MOUSE; TSPO_PIG; TSPO_RAT; TSPO_SHEEP ChEBI
Patent Database Links EP0795556; EP0841063; EP0855391; EP0889044; EP0985662; EP1014185; EP1041438; EP1055668; EP1072576; EP1072601; EP1113329; EP1115028; EP1136483; EP1148059; EP1186601; EP1202120; EP1219607; EP1234828; EP1256575; EP1258252; EP1277737; EP1300145; EP1300464; EP ChEBI
H phrase H310: Fatal in contact with skin Acros Organics
H phrase H310: Fatal in contact with skin; H302: Harmful if swallowed; H315: Causes skin irritation Acros Organics
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; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P270: Do not eat, drink or smoke when using this product; P302+ P352: IF ON SKIN: Wash with plenty of soap Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R24: Toxic in contact with skin.; R38: Irritating to skin. Acros Organics
S phrase S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
S phrase S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard T: Toxic Acros Organics

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