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CAS 172015-79-1 (1S–4R)-4-(2-amino-6-chloro-9H-purin-9-yl)-2-cyclopentene-1-methanol hydrochloride molecular structure lightbox
CAS RN: 172015-79-1

(1S–4R)-4-(2-amino-6-chloro-9H-purin-9-yl)-2-cyclopentene-1-methanol hydrochloride

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250202 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250425 1g In stock Shanghai Inquiry
Batchno.20260528 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS172015-79-1
  • Purity/Analytical Methods: >99.0%
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172015-79-1 / [(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methanol;hydrochloride

Standard CAS: 172015-79-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
172015-79-1
Multi CAS
No
Molecular Formula
C11H13Cl2N5O
Molecular Weight
302.160000
Exact Mass
301.049715
SMILES
C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3Cl)N)CO.Cl
InChI
InChI=1S/C11H12ClN5O.ClH/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18;/h1-2,5-7,18H,3-4H2,(H2,13,15,16);1H/t6-,7+;/m1./s1
InChIKey
VZJFPECAPXUELG-HHQFNNIRSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
75.36
TPSA
89.85

LogP / Solubility

WLOGP
1.59
MLOGP
1.41
XLogP3
1.59
Consensus LogP
1.53
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H372 **: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P319, P321, P330, P333+P317, P362+P364, and P501

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